Search results for: functional flexibility
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3808

Search results for: functional flexibility

3478 Functional Analysis of Barriers in Disability Care Research: An Integrated Developmental Approach

Authors: Asma Batool

Abstract:

Immigrant families raising a child with developmental disabilities in Canada encounter many challenges during the process of disability care. Starting from the early screening of their child for diagnosis followed by challenges associated with treatment, access and service utilization. A substantial amount of research focuses on identifying barriers. However, the functional aspects of barriers in terms of their potential influences on parents and children with disabilities are unexplored yet. This paper presents functional analysis of barriers in disability care research by adopting a method of integrated approach. Juxtaposition of two developmental approaches, Bronfenbrenner’s ecological model and parents ‘transformational process model is generating multiple hypotheses to be considered while empirically investigating causal relationships and mediating or moderating factors among various variables related with disability care research. This functional analysis suggests that barriers have negative impacts on the physical and emotional development of children with disabilities as well as on the overall quality of family life (QOFL). While, barriers have facilitating impacts on parents, alternatively, the process of transformation in parents expedite after experiencing barriers. Consequently, parents reconstruct their philosophy of life and experience irreversible but continuous developmental change in terms of transformations simultaneously with their developing child and may buffer the expected negative impacts of barriers on disabled child and QOFL. Overall, this paper is suggesting implications for future research and parents’ transformations are suggesting potential pathways to minimize the negative influences of barriers that parents experience during disability care, hence improving satisfaction in QOFL in general.

Keywords: barriers in disability care, developmental disabilities, parents’ transformations, quality of family life

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3477 Physicochemical and Functional Characteristics of Hemp Protein Isolate

Authors: El-Sohaimy Sobhy A., Androsova Natalia, Toshev Abuvali Djabarovec

Abstract:

The conditions of the isolation of proteins from the hemp seeds were optimized in the current work. Moreover, the physicochemical and functional properties of hemp protein isolate were evaluated for its potential application in food manufacturing. The elastin protein is the most predominant protein in the protein profile with a molecular weight of 58.1 KDa, besides albumin, with a molecular weight of 31.5 KDa. The FTIR spectrum detected the absorption peaks of the amide I in 1750 and 1600 cm⁻¹, which pointed to C=O stretching while N-H was stretching at 1650-1580 cm⁻¹. The peak at 3250 was related to N-H stretching of primary aliphatic amine (3400-3300 cm⁻¹), and the N-H stretching for secondary (II) amine appeared at 3350-3310 cm⁻¹. Hemp protein isolate (HPI) was showed high content of arginine (15.52 g/100 g), phenylalanine+tyrosine (9.63 g/100 g), methionine + cysteine (5.49 g/100 g), leucine + isoleucine (5.21 g/100 g) and valine (4.53 g/100 g). It contains a moderate level of threonine (3.29 g/100 g) and lysine (2.50 g/100 g), with the limiting amino acid being a tryptophan (0.22 g/100 g HPI). HPI showed high water-holding capacity (4.5 ± 2.95 ml/g protein) and oil holding capacity (2.33 ± 1.88 ml/g) values. The foaming capacity of HPI was increased with increasing the pH values to reach the maximum value at pH 11 (67.23±3.20 %). The highest emulsion ability index of HPI was noted at pH 9 (91.3±2.57 m2/g) with low stability (19.15±2.03).

Keywords: Cannabis sativa ssp., protein isolate, isolation conditions, amino acid composition, chemical properties, functional properties

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3476 Accessibility Analysis of Urban Green Space in Zadar Settlement, Croatia

Authors: Silvija Šiljeg, Ivan Marić, Ante Šiljeg

Abstract:

The accessibility of urban green spaces (UGS) is an integral element in the quality of life. Due to rapid urbanization, UGS studies have become a key element in urban planning. The potential benefits of space for its inhabitants are frequently analysed. A functional transport network system and the optimal spatial distribution of urban green surfaces are the prerequisites for maintaining the environmental equilibrium of the urban landscape. An accessibility analysis was conducted as part of the Urban Green Belts Project (UGB). The development of a GIS database for Zadar was the first step in generating the UGS accessibility indicator. Data were collected using the supervised classification method of multispectral LANDSAT images and manual vectorization of digital orthophoto images (DOF). An analysis of UGS accessibility according to the ANGst standard was conducted in the first phase of research. The accessibility indicator was generated on the basis of seven objective measurements, which included average UGS surface per capita and accessibility according to six functional levels of green surfaces. The generated indicator was compared with subjective measurements obtained by conducting a survey (718 respondents) within statistical units. The collected data reflected individual assessments and subjective evaluations of UGS accessibility. This study highlighted the importance of using objective and subjective measures in the process of understanding the accessibility of urban green surfaces. It may be concluded that when evaluating UGS accessibility, residents emphasize the immediate residential environment, ignoring higher UGS functional levels. It was also concluded that large areas of UGS within a city do not necessarily generate similar satisfaction with accessibility. The heterogeneity of output results may serve as guidelines for the further development of a functional UGS city network.

Keywords: urban green spaces (UGS), accessibility indicator, subjective and objective measurements, Zadar

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3475 Work-Family Conflict and Family and Job Resources among Women: The Role of Negotiation

Authors: Noa Nelson, Meitar Moshe, Dana Cohen

Abstract:

Work-family conflict (WFC) is a significant source of stress for contemporary employees, with research indicating its heightened severity for women. The conservation of resources theory argues that individuals experience stress when their resources fall short of demands, and attempt to reach balance by obtaining resources. Presumably then, to achieve work-family balance women would need to negotiate for resources such as spouse support, employer support and work flexibility. The current research tested the hypotheses that competent negotiation at home and at work associated with increased family and job resources and with decreased WFC, as well as with higher work, marital and life satisfaction. In the first study, 113 employed mothers, married or cohabiting, reported to what extent they conducted satisfactory negotiation with spouse over division of housework, and their actual housework load compared to spouse. They answered a WFC questionnaire, measuring how much work interferes with family (WIF) and how much family interferes with work (FIW), and finally, measurements of satisfaction. In the second study, 94 employed mothers, married or cohabiting reported to what extent they conducted satisfactory negotiation with their boss over balancing work demands with family needs. They reported the levels of three job resources: flexibility, control and family-friendly organizational culture. Finally, they answered the same WFC and satisfaction measurements from study 1. Statistical analyses –t-tests, correlations, and hierarchical linear regressions- showed that in both studies, women reported higher WIF than FIW. Negotiations associated with increased resources: support from spouse, work flexibility and control and a family-friendly culture; negotiation with spouse associated also with satisfaction measurements. However, negotiations or resources (except family-friendly culture) did not associate with reduced conflict. The studies demonstrate the role of negotiation in obtaining family and job resources. Causation cannot be determined, but the fact is that employed mothers who enjoyed more support (at both home and work), flexibility and control, were more likely to keep active interactions to increase them. This finding has theoretical and practical implications, especially in view of research on female avoidance of negotiation. It is intriguing that negotiations and resources generally did not associate with reduced WFC. This finding might reflect the severity of the conflict, especially of work interfering with family, which characterizes many contemporary jobs. It might also suggest that employed mothers have high expectations from themselves, and even under supportive circumstances, experience the challenge of balancing two significant and demanding roles. The research contributes to the fields of negotiation, gender, and work-life balance. It calls for further studies, to test its model in additional populations and validate the role employees have in actively negotiating for the balance that they need. It also calls for further research to understand the contributions of job and family resources to reducing work-family conflict, and the circumstances under which they contribute.

Keywords: sork-family conflict, work-life balance, negotiation, gender, job resources, family resources

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3474 Bioactivity Evaluation of Cucurbitin Derived Enzymatic Hydrolysates

Authors: Ž. Vaštag, Lj. Popović, S. Popović

Abstract:

After cold pressing of pumpkin oil, the defatted oil cake (PUOC) was utilized as raw material for processing of bio-functional hydrolysates. In this study, the in vitro bioactivity of an alcalase (AH) and a pepsin hydrolysate (PH) prepared from the major pumpkin 12S globulin (cucurbitin) are compared. The hydrolysates were produced at optimum reaction conditions (temperature, pH) for the enzymes, during 60min. The bioactivity testing included antioxidant and angiotensin I converting enzyme inhibitory activity assays. The hydrolysates showed high potential as natural antioxidants and possibly antihypertensive agents in functional food or nutraceuticals. Additionally, preliminary studies have shown that both hydrolysates could exhibit modest α-amylase inhibitory activity, which indicates on their hypoglycemic potential.

Keywords: cucurbitin, alcalase, pepsin, protein hydrolysates, in vitro bioactivity

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3473 Optimising Leafy Indigenous Vegetables as Functional Foods: The Nigerian Case Study

Authors: John Olayinka Atoyebi

Abstract:

Developing countries like Nigeria are facing myriad problems, ranging from economic challenges, lack of no jobs, food insecurity, malnutrition, and poverty. However, tackling some of these menaces is not just a trivial issue neither do some of them require rocket science to fix, but rather the understanding of every individual citizen recognizing their respective roles that they have to play in making the country better, rather than putting all the blames on the Government. Tackling nutrition and food insecurity is a complex problem, but this work examines what an individual can do to improve nutrient consumption. Leafy indigenous vegetables can be termed as functional foods since they are very rich in nutrients, phytochemicals and other beneficial compounds to the body system. These functional foods are the class that provides necessary health benefits beyond basic nutrition. Usually functional foods often contain bioactive compounds, which help the body through the prevention and management of various diseases, as well as improving the overall health of human beings. The analysis carried out on some Nigerian leafy indigenous vegetables in home grown setting revealed, for example, the potential use of Iron (Fe) amount of 318.15ppm in Basella alba (red species) and that of Telfaria Occidentalis (Ugu) with 261.22ppm as being useful to stimulate heme, a necessary precursor and protein in the formation of blood in human being. Moreso, Virnonia amygdalina (ewuro) and water leaf possess anti-bacterial and anti-diabetic properties. They also provide digestive health benefits and support to the body system, including anti-inflammatory properties. Also, medicinal plant like Morinda citrifolia (Noni), which had been found to possess anti-cancer properties, has a Vitamin C amount of 528.85 mg/100g and a total carotenoids amount of 85.50 µg/g. However, despite all these results and potential utilization of these and other indigenous vegetables in Nigeria, there is a gross unawareness and/or non-cognizance of their utilization potentials, as some home garden lacks understanding of the immense nutrition benefits, thus hindering some of the populace to make proper use of these vegetables to enhance their health.

Keywords: developing countries, optimising, leafy vegetables, functional foods

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3472 The Effect of Stent Coating on the Stent Flexibility: Comparison of Covered Stent and Bare Metal Stent

Authors: Keping Zuo, Foad Kabinejadian, Gideon Praveen Kumar Vijayakumar, Fangsen Cui, Pei Ho, Hwa Liang Leo

Abstract:

Carotid artery stenting (CAS) is the standard procedure for patients with severe carotid stenosis at high risk for carotid endarterectomy (CAE). A major drawback of CAS is the higher incidence of procedure-related stroke compared with traditional open surgical treatment for carotid stenosis - CEA, even with the use of the embolic protection devices (EPD). As the currently available bare metal stents cannot address this problem, our research group developed a novel preferential covered-stent for carotid artery aims to prevent friable fragments of atherosclerotic plaques from flowing into the cerebral circulation, and yet maintaining the flow of the external carotid artery. The preliminary animal studies have demonstrated the potential of this novel covered-stent design for the treatment of carotid atherosclerotic stenosis. The purpose of this study is to evaluate the effect of membrane coating on the stent flexibility in order to improve the clinical performance of our novel covered stents. A total of 21 stents were evaluated in this study: 15 self expanding bare nitinol stents and 6 PTFE-covered stents. 10 of the bare stents were coated with 11%, 16% and 22% Polyurethane(PU), 4%, 6.25% and 11% EE, as well as 22% PU plus 5 μm Parylene. Different laser cutting designs were performed on 4 of the PTFE covert stents. All the stents, with or without the covered membrane, were subjected to a three-point flexural test. The stents were placed on two supports that are 30 mm apart, and the actuator is applying a force in the exact middle of the two supports with a loading pin with radius 2.5 mm. The loading pin displacement change, the force and the variation in stent shape were recorded for analysis. The flexibility of the stents was evaluated by the lumen area preservation at three displacement bending levels: 5mm, 7mm, and 10mm. All the lumen areas in all stents decreased with the increase of the displacement from 0 to 10 mm. The bare stents were able to maintain 0.864 ± 0.015, 0.740 ± 0.025 and 0.597 ± 0.031of original lumen area at 5 mm, 7 mm and 10mm displacement respectively. For covered stents, the stents with EE coating membrane showed the best lumen area preservation (0.839 ± 0.005, 0.7334 ± 0.043 and 0.559 ± 0.014), whereas, the stents with PU and Parylene coating were only 0.662, 0.439 and 0.305. Bending stiffness was also calculated and compared. These results provided optimal material information and it was crucial for enhancing clinical performance of our novel covered stents.

Keywords: carotid artery, covered stent, nonlinear, hyperelastic, stress, strain

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3471 An Ab Initio Molecular Orbital Theory and Density Functional Theory Study of Fluorous 1,3-Dion Compounds

Authors: S. Ghammamy, M. Mirzaabdollahiha

Abstract:

Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.

Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous

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3470 Combined Effect of Gender Differences and Fatiguing Task on Unipedal Postural Balance and Functional Mobility in Adults with Multiple Sclerosis

Authors: Sonda Jallouli, Omar Hammouda, Imen Ben Dhia, Salma Sakka, Chokri Mhiri, Mohamed Habib Elleuch, Abedlmoneem Yahia, Sameh Ghroubi

Abstract:

Multiple sclerosis (MS) is characterized by gender differences with affecting women two to four times more than men, but the disease progression is faster and more severe in men. Fatigue represents one of the most frequent and disabling symptoms related to MS. Results of previous studies regarding gender differences in fatigue perception in MS persons are contradictory. Besides, fatigue has been shown to affect negatively postural balance and functional mobility in MS persons. However, no study has taken into account gender differences in the response of these physical parameters to a fatiguing protocol in MS persons. Given the reduction of autonomy due to the alteration of these parameters induced by fatigue and the importance of gender differences in postural balance training programs in fatigued men and women with MS, the aim of this study was to investigate the effect of gender difference on unipedal postural balance and functional mobility after performing a fatiguing task in MS adults. Methods: Eleven women (30.29 ± 7.99 years) and seven men (30.91 ± 8.19 years) with relapsing-remitting MS performed a fatiguing protocol: three sets of the 5×sit to stand test (5-STST), six-minute walk test (6MWT) followed by three sets of the 5-STST. Unipedal balance, functional mobility, and fatigue perception were measured prefatigue (T0) and post fatigue (T3) using a clinical unipedal balance test, timed up and go test (TUGT), and analogic visual scale of fatigue (VASF), respectively. Heart rate (HR) and rate of perceived exertion (RPE) were recorded before, during and after the fatiguing task. Results: Compared to women, men showed an impairment of unipedal balance on the dominant leg (p<0.001, d=0.52) and mobility (p<0.001, d=3) via reducing unipedal stance time and increasing duration of TUGT execution, respectively. No gender differences were observed in 6MWT, 5-STST, HR, RPE and VASF scores. Conclusion: Fatiguing protocol negatively affected unipedal postural balance and mobility only in men. These gender differences were inconclusive but can be taken into account in postural balance rehabilitation programs for persons with MS.

Keywords: functional mobility, fatiguing exercises, multiple sclerosis, sex differences, unipedal balance

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3469 Organic Permeation Properties of Hydrophobic Silica Membranes with Different Functional Groups

Authors: Sadao Araki, Daisuke Gondo, Satoshi Imasaka, Hideki Yamamoto

Abstract:

The separation of organic compounds from aqueous solutions is a key technology for recycling valuable organic compounds and for the treatment of wastewater. The wastewater from chemical plants often contains organic compounds such as ethyl acetate (EA), methylethyl ketone (MEK) and isopropyl alcohol (IPA). In this study, we prepared hydrophobic silica membranes by a sol-gel method. We used phenyltrimethoxysilane (PhTMS), ethyltrimethoxysilan (ETMS), Propyltrimethoxysilane (PrTMS), N-butyltrimethoxysilane (BTMS), N-Hexyltrimethoxysilane (HTMS) as silica sources to introduce each functional groups on the membrane surface. Cetyltrimethyl ammonium bromide (CTAB) was used as a molecular template to create suitable pore that enable the permeation of organic compounds. These membranes with five different functional groups were characterized by SEM, FT-IR, and permporometry. Thicknesses and pore diameters of silica layer for all membrane were about 1.0 μm and about 1 nm, respectively. In other words, functional groups had an insignificant effect on the membrane thicknesses and the formation of the pore by CTAB. We confirmed the effect of functional groups on the flux and separation factor for ethyl acetate (EA), methyl ethyl ketone, acetone and 1-butanol (1-BtOH) /water mixtures. All membranes showed a high flux for ethyl acetate compared with other compounds. In particular, the hydrophobic silica membrane prepared by using BTMS showed 0.75 kg m-2 h-1 of flux for EA. For all membranes, the fluxes of organic compounds showed the large values in the order corresponding to EA > MEK > acetone > 1-BtOH. On the other hand, carbon chain length of functional groups among ETMS, PrTMS, BTMS, PrTMS and HTMS did not have a major effect on the organic flux. Although we confirmed the relationship between organic fluxes and organic molecular diameters or fugacity of organic compounds, these factors had a low correlation with organic fluxes. It is considered that these factors affect the diffusivity. Generally, permeation through membranes is based on the diffusivity and solubility. Therefore, it is deemed that organic fluxes through these hydrophobic membranes are strongly influenced by solubility. We tried to estimate the organic fluxes by Hansen solubility parameter (HSP). HSP, which is based on the cohesion energy per molar volume and is composed of dispersion forces (δd), intermolecular dipole interactions (δp), and hydrogen-bonding interactions (δh), has recently attracted attention as a means for evaluating the resolution and aggregation behavior. Evaluation of solubility for two substances can be represented by using the Ra [(MPa)1/2] value, meaning the distance of HSPs for both of substances. A smaller Ra value means a higher solubility for each substance. On the other hand, it can be estimated that the substances with large Ra value show low solubility. We established the correlation equation, which was based on Ra, of organic flux at low concentrations of organic compounds and at 295-325 K.

Keywords: hydrophobic, membrane, Hansen solubility parameter, functional group

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3468 A Detailed Computational Investigation into Copper Catalyzed Sonogashira Coupling Reaction

Authors: C. Rajalakshmi, Vibin Ipe Thomas

Abstract:

Sonogashira coupling reactions are widely employed in the synthesis of molecules of biological and pharmaceutical importance. Copper catalyzed Sonogashira coupling reactions are gaining importance owing to the low cost and less toxicity of copper as compared to the palladium catalyst. In the present work, a detailed computational study has been carried out on the Sonogashira coupling reaction between aryl halides and terminal alkynes catalyzed by Copper (I) species with trans-1, 2 Diaminocyclohexane as ligand. All calculations are performed at Density Functional Theory (DFT) level, using the hybrid Becke3LYP functional. Cu and I atoms are described using an effective core potential (LANL2DZ) for the inner electrons and its associated double-ζ basis set for the outer electrons. For all other atoms, 6-311G+* basis set is used. We have identified that the active catalyst species is a neutral 3-coordinate trans-1,2 diaminocyclohexane ligated Cu (I) alkyne complex and found that the oxidative addition and reductive elimination occurs in a single step proceeding through one transition state. This is owing to the ease of reductive elimination involving coupling of Csp2-Csp carbon atoms and the less stable Cu (III) intermediate. This shows the mechanism of copper catalyzed Sonogashira coupling reactions are quite different from those catalyzed by palladium. To gain further insights into the mechanism, substrates containing various functional groups are considered in our study to traverse their effect on the feasibility of the reaction. We have also explored the effect of ligand on the catalytic cycle of the coupling reaction. The theoretical results obtained are in good agreement with the experimental observation. This shows the relevance of a combined theoretical and experimental approach for rationally improving the cross-coupling reaction mechanisms.

Keywords: copper catalysed, density functional theory, reaction mechanism, Sonogashira coupling

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3467 The Osteocutaneous Distal Tibia Turn-over Fillet Flap: A Novel Spare-parts Orthoplastic Surgery Option for Functional Below-knee Amputation

Authors: Harry Burton, Alexios Dimitrios Iliadis, Neil Jones, Aaron Saini, Nicola Bystrzonowski, Alexandros Vris, Georgios Pafitanis

Abstract:

This article portrays the authors’ experience with a complex lower limb bone and soft tissue defect, following chronic osteomyelitis and pathological fracture, which was managed by the multidisciplinary orthoplastic team. The decision for functional amputation versus limb salvage was deemed necessary, enhanced by the principles of “spares parts” in reconstructive microsurgery. This case describes a successful use of the osteocutaneous distal tibia turn-over fillet flap that allowed ‘lowering the level of the amputation’ from a through knee to the conventional level of a below-knee amputation to preserve the knee joint function. This case demonstrates the value of ‘spare-parts’ surgery principles and how these concepts refine complex orthoplastic approaches when limb salvage is not possible to enhance function. The osteocutaneous distal tibia turn-over fillet flap is a robust technique for modified BKA reconstructions that provides sufficient bone length to achieve a tough, sensate stump and functional knee joint.

Keywords: osteocutaneous flap, fillet flap, spare-parts surgery, Below knee amputation

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3466 Optimizing a Hybrid Inventory System with Random Demand and Lead Time

Authors: Benga Ebouele, Thomas Tengen

Abstract:

Implementing either periodic or continuous inventory review model within most manufacturing-companies-supply chains as a management tool may incur higher costs. These high costs affect the system flexibility which in turn affects the level of service required to satisfy customers. However, these effects are not clearly understood because the parameters of both inventory review policies (protection demand interval, order quantity, etc.) are not designed to be fully utilized under different and uncertain conditions such as poor manufacturing, supplies and delivery performance. Coming up with a hybrid model which may combine in some sense the feature of both continuous and a periodic inventory review models should be useful. Therefore, there is a need to build and evaluate such hybrid model on the annual total cost, stock out probability and system’s flexibility in order to search for the most cost effective inventory review model. This work also seeks to find the optimal sets of parameters of inventory management under stochastic condition so as to optimise each policy independently. The results reveal that a continuous inventory system always incurs lesser cost than a periodic (R, S) inventory system, but this difference tends to decrease as time goes by. Although the hybrid inventory is the only one that can yield lesser cost over time, it is not always desirable but also natural to use it in order to help the system to meet high performance specification.

Keywords: demand and lead time randomness, hybrid Inventory model, optimization, supply chain

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3465 Experimental and Theoretical Approach, Hirshfeld Surface, Reduced Density Gradient, Molecular Docking of a Thiourea Derivative

Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

Abstract:

A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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3464 Storage Tank Overfill Protection in Compliance with Functional Safety Standard: IEC 61511

Authors: Hassan Alsada

Abstract:

Tank overfill accidents are major concerns for industries handling large volumes of hydrocarbons. Buncefield, Jaipur, Puerto Rico, and West Virginia are just a few accidents with catastrophic consequences. Thus, it is very important for any industry to take the right safety measures for overfill prevention. Moreover, one of the main causative factors in the overfill accidents was inadequate risk analysis and, subsequently, inadequate design. This study aims to provide a full assessment in accordance with the Functional safety standard: “IEC 615 11 – Safety instrumented systems for the process industry” to the tank overfill scenario according to the standard’s Safety Life Cycle (SLC), which includes: the analysis phase, the implementation phase, and the operation phase. The paper discusses in depth the tank overfills Independent Protection Layers (IPLs) with systematic analysis to avoid the safety risks of under-design and the financial risk of facility overdesign. The result shows a clear and systematic assessment in compliance with the standards that can help to assist existing tank overfilling setup or a guide to support designing new storage facilities overfill protection.

Keywords: IEC 61511, PHA, LOPA, process safety, safety, health, environment, safety instrumented systems, safety instrumented function, functional safety, safety life cycle

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3463 Fear of Falling and Subjective Cognitive Decline Are Predictors of Fall Risk in Community-dwelling Older Adults Living in Low-income Settings

Authors: Ladda Thiamwong, Renata Komalasari

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Falls are the leading cause of disability and hospitalization in low-income older adults. Fear of falling is present in 20% to 85 % of older adults and has been identified as an independent risk factor of fall risk, activity restriction, and loss of independence. About 12% of American older adults have subjective cognitive decline. Cognitive impairment is also an established factor of fall risk. However, it is unclear whether measures of fear of falling and subjective cognitive decline have the greatest association with fall risk in low-income older adults. The aim of this study was to evaluate the association between fear of falling, subjective cognitive decline-functional performance (SCD-FP), and fall risk using simple screening tools. In this cross-section study, we collected data from community-dwelling older adults 60 years or older in low-income settings in Central Florida, and 86 participants were included in the data analysis. Fear of falling was assessed by the Short Fall Efficacy Scale- International (Short FES-I) with seven items. Subjective cognitive decline-functional performance (SCD-FP) was assessed by a self-reported experience of worsening or more frequent confusion or memory loss in the past 12 months and its functional implications. Fall risk was evaluated by the Centers for Disease Control and Prevention (CDC)'s Stay Independent checklist with 12 items. The majority of participants were female, and more than half of the participants were African American. More than half of the participants had a higher school degree or higher, and less than 20% had no financial problems. Less than 30% of the participants perceived their general health as very good- excellent. More than half of the participants lived alone, and less than 15% lived with a partner or spouse. About 60% of the participants had hypertension, 40% had diabetes, 16% had cancer, and 50% had arthritis. About 30% of the participants had difficulty walking up ten steps without resting, more than 40% felt unsteady when walking, and 30% had been advised to use a cane or walker to get around safely. Regression analysis showed that fall risk was associated with fear of falling ( = .524, p <.001) and subjective cognitive decline-functional performance ( = .465, p =.027). The structure coefficient showed that fear of falling (rs2 = .922) was a stronger predictor of fall risk than subjective cognitive decline-functional performance (rs2= .200). Fear of falling and subjective cognitive decline-functional performance are growing public health issues, and addressing those issues is a public priority. Proactive screening for fear of falling and subjective cognitive decline-functional performance is critical in fall prevention. A combination of all three self-reported tools (Short FES-I, SCD-FP, and CDC's Stay Independent checklist) takes less than 5 minutes to complete. Primary care providers or public health professionals should consider including these tools to screen fear of falling and subjective cognitive decline-functional performance as part of fall risk assessment, especially in low-income settings. Thus, encouraging older adults and healthcare professionals to discuss fear of falling, subjective cognitive decline, and fall risk during routine medical office visits.

Keywords: falls, fall risk, fear of falling, cognition, subjective cognitive decline, low-income, older adults, community, screening, nursing, primary care

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3462 Investigation of the Effect of Teaching Thinking and Research Lesson by Cooperative and Traditional Methods on Creativity of Sixth Grade Students

Authors: Faroogh Khakzad, Marzieh Dehghani, Elahe Hejazi

Abstract:

The present study investigates the effect of teaching a Thinking and Research lesson by cooperative and traditional methods on the creativity of sixth-grade students in Piranshahr province. The statistical society includes all the sixth-grade students of Piranshahr province. The sample of this studytable was selected by available sampling from among male elementary schools of Piranshahr. They were randomly assigned into two groups of cooperative teaching method and traditional teaching method. The design of the study is quasi-experimental with a control group. In this study, to assess students’ creativity, Abedi’s creativity questionnaire was used. Based on Cronbach’s alpha coefficient, the reliability of the factor flow was 0.74, innovation was 0.61, flexibility was 0.63, and expansion was 0.68. To analyze the data, t-test, univariate and multivariate covariance analysis were used for evaluation of the difference of means and the pretest and posttest scores. The findings of the research showed that cooperative teaching method does not significantly increase creativity (p > 0.05). Moreover, cooperative teaching method was found to have significant effect on flow factor (p < 0.05), but in innovation and expansion factors no significant effect was observed (p < 0.05).

Keywords: cooperative teaching method, traditional teaching method, creativity, flow, innovation, flexibility, expansion, thinking and research lesson

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3461 Mathematical Modeling of the Effect of Pretreatment on the Drying Kinetics, Energy Requirement and Physico-Functional Properties of Yam (Dioscorea Rotundata) and Cocoyam (Colocasia Esculenta)

Authors: Felix U. Asoiro, Kingsley O. Anyichie, Meshack I. Simeon, Chinenye E. Azuka

Abstract:

The work was aimed at studying the effects of microwave drying (450 W) and hot air oven drying on the drying kinetics and physico-functional properties of yams and cocoyams species. The yams and cocoyams were cut into chips of thicknesses of 3mm, 5mm, 7mm, 9mm, and 11mm. The drying characteristics of yam and cocoyam chips were investigated under microwave drying and hot air oven temperatures (50oC – 90oC). Drying methods, temperature, and thickness had a significant effect on the drying characteristics and physico-functional properties of yam and cocoyam. The result of the experiment showed that an increase in the temperature increased the drying time. The result also showed that the microwave drying method took lesser time to dry the samples than the hot air oven drying method. The iodine affinity of starch for yam was higher than that of cocoyam for the microwaved dried samples over those of hot air oven-dried samples. The results of the analysis would be useful in modeling the drying behavior of yams and cocoyams under different drying methods. It could also be useful in the improvement of shelf life for yams and cocoyams as well as designs of efficient systems for drying, handling, storage, packaging, processing, and transportation of yams and cocoyams.

Keywords: coco yam, drying, microwave, modeling, energy consumption, iodine affinity, drying ate

Procedia PDF Downloads 105
3460 Solution-Processed Threshold Switching Selectors Based on Highly Flexible, Transparent and Scratchable Silver Nanowires Conductive Films

Authors: Peiyuan Guan, Tao Wan, Dewei Chu

Abstract:

With the flash memory approaching its physical limit, the emerging resistive random-access memory (RRAM) has been considered as one of the most promising candidates for the next-generation non-volatile memory. One selector-one resistor configuration has shown the most promising way to resolve the crosstalk issue without affecting the scalability and high-density integration of the RRAM array. By comparison with other candidates of selectors (such as diodes and nonlinear devices), threshold switching selectors dominated by formation/spontaneous rupture of fragile conductive filaments have been proved to possess low voltages, high selectivity, and ultra-low current leakage. However, the flexibility and transparency of selectors are barely mentioned. Therefore, it is a matter of urgency to develop a selector with highly flexible and transparent properties to assist the application of RRAM for a diversity of memory devices. In this work, threshold switching selectors were designed using a facilely solution-processed fabrication on AgNWs@PDMS composite films, which show high flexibility, transparency and scratch resistance. As-fabricated threshold switching selectors also have revealed relatively high selectivity (~107), low operating voltages (Vth < 1 V) and good switching performance.

Keywords: flexible and transparent, resistive random-access memory, silver nanowires, threshold switching selector

Procedia PDF Downloads 128
3459 Human-factor and Ergonomics in Bottling Lines

Authors: Parameshwaran Nair

Abstract:

Filling and packaging lines for bottling of beverages into glass, PET or aluminum containers require specialized expertise and a different configuration of equipment like – Filler, Warmer, Labeller, Crater/Recrater, Shrink Packer, Carton Erector, Carton Sealer, Date Coder, Palletizer, etc. Over the period of time, the packaging industry has evolved from manually operated single station machines to highly automized high-speed lines. Human factor and ergonomics have gained significant consideration in this course of transformation. A pre-requisite for such bottling lines, irrespective of the container type and size, is to be suitable for multi-format applications. It should also be able to handle format changeovers with minimal adjustment. It should have variable capacity and speeds, for providing great flexibility of use in managing accumulation times as a function of production characteristics. In terms of layout as well, it should demonstrate flexibility for operator movement and access to machine areas for maintenance. Packaging technology during the past few decades has risen to these challenges by a series of major breakthroughs interspersed with periods of refinement and improvement. The milestones are many and varied and are described briefly in this paper. In order to have a brief understanding of the human factor and ergonomics in the modern packaging lines, this paper, highlights the various technologies, design considerations and statutory requirements in packaging equipment for different types of containers used in India.

Keywords: human-factor, ergonomics, bottling lines, automized high-speed lines

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3458 Antioxidant, Antibacterial and Functional Group Analysis of Ethanolic Extract of Hylocereus undatus and Garcinia indica by Using Fourier Transform Infrared Spectroscopy

Authors: Ajay Krishnamurthy, Mariyappan Mahesh Kumar, Sellamuthu Periyar Selvam

Abstract:

Fruits are considered as functional foods due to the presence of various bioactive compounds available such as polyphenols, which are beneficial to health when consumed as part of our diet. The primary objective of this study was to analyze the various functional groups present in ethanolic extracts of Hylocereus undatus and Garcinia indica and also measure their antibacterial and antioxidant potential respectively thereby affirming its nutraceutical potential. To fulfill our objective, a Fourier - transform Infrared Spectroscopy (FTIR) was conducted for functional group analysis, Total Phenolic Content and DPPH free radical scavenging activity for measuring it anti-oxidant potential and agar-well diffusion assay for antibacterial potential. On careful observation and analysis of the spectrum it was found that both the fruit extracts contain similar compounds viz. Phenols, Alkanes, Alkenes, Aldehydes, Ketones, Carboxylic Acid and Amines. Total phenolic content of H.undatus and G.indica was estimated to be (26.85 ± 1.84 mg GAE/100g) and (32.84 ± 1.63 mg GAE/100g) respectively which corresponds to an inhibition of 84% and 81% respectively. H.undatus shows an inhibition of (3.4 ± 2.1mm) in gram-positive and (4.2 ± 2.24mm) in gram-negative organism on the other hand G.indica shows (2.1 ± 0.98mm) in gram-positive and (3.1 ± 1.44mm) in gram negative. The presence of such diverse compounds in the fruits helps us to understand the necessity for the inclusion of fruits in our daily diet and also helps the pharmaceutical industry in realizing the importance of exotic fruits as a potential nutraceutical.

Keywords: DPPH, fourier-transform infrared spectroscopy (FTIR), Hylocereus undatus, Garcinia indica

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3457 Preliminary Short-Term Results of a Population of Patients Treated with Mitraclip Therapy: One Center Experience

Authors: Rossana Taravella, Gilberto M. Cellura, Giuseppe Cirrincione, Salvatore Asciutto, Marco Caruso, Massimo Benedetto, Renato Ciofalo, Giuliana Pace, Salvatore Novo

Abstract:

Objectives: This retrospective analysis sought to evaluate 1-month outcomes and therapy effectiveness of a population of patients treated with MitraClip therapy. We describe in this article the preliminary results of primary effectiveness endpoint. Background: Percutaneous Mitral Repair is being developed to treat severe mitral regurgitation (MR), with increasing real-world cases of functional MR (FMR). In the EVEREST (Endovascular Valve Edge-to-Edge Repair Study)II trial, the percutaneous device showed superior safety but less reduction in MR at 1year. 4-year outcomes from EVEREST II trial showed no difference in the prevalence of moderate-severe and severe MR or mortality at 4years between surgical mitral repair and percutaneous approach. Methods: We analysed retrospectively collected data from one center experience in Italy enrolled from January 2011 to December 2016. The study included 62 patients [mean age 74±11years, 43 men (69%)] with MR of at least grade3+. Most of the patients had functional MR, were in New York Heart Association (NYHA) functional class III or IV, with a large portion (78%) of mild-to-moderate Tricuspid Regurgitation (TR). One or more clips were implanted in 67 procedures (62 patients). Results and Conclusions: Severity of MR was reduced in all successfully treated patients,54(90%) were discharged with MR≤2+ (primary effectiveness endpoint). Clinical 1-month follow-up data showed an improvement in NYHA functional class (42 patients (70%) in NYHA class I-II). 60 of 62 (97 %) successfully treated patients were free from death and mitral valve surgery at 1-month follow-up. MitraClip therapy reduces functional MR with acute MR reduction to <2+ in the great majority of patients, with a large freedom from death, surgery or recurrent MR in a great portion of patients.

Keywords: MitraClip, mitral regurgitation, heart valves, catheter-based therapy

Procedia PDF Downloads 295
3456 Altered Lower Extremity Biomechanical Risk Factor Related to Anterior Cruciate Ligament Injury in Athlete with Functional Ankle Instability

Authors: Mohammad Karimizadehardakani, Hooman Minoonejad, Reza Rajabi, Ali Sharifnejad

Abstract:

Background: Ankle sprain is one of the most important risk factor of anterior cruciate ligament (ACL) injury. Also, functional ankle instability (FAI) population has alterations in lower extremity sagittal plane biomechanics during landing task. We want to examine whether biomechanical alterations demonstrated by FAI patients are associated with the mechanism of ACL injury during high risk and sport related tasks. Methods: Sixteen basketball player with FAI and 16 non-injured control performed a single-leg cross drop landing. Knee sagittal and frontal (ATSF) was calculated. Independent t-tests, multiple linear regression, and Pearson correlation were used for analysis data. Result: Subject with FAI showed more peak ATFS, posterior ground reaction force (GRF) and less knee flexion, compared to the controls (P= 0.001, P= 0.004, P= 0.011). Knee flexion (r= −0.824, P = 0.011) and posterior GRF (r= 0.901, P = .001) were correlated with ATSF; Posterior GRF was factor that most explained the variance in ATSF (R2= 0.645; P = .001) in the FAI group. Conclusions: Result of our study showed there is a potential biomechanical relationship between the presence of FAI and risk factors associated with ACL injury mechanism.

Keywords: functional ankle instability, anterior cruciate ligament, biomechanics, risk factor

Procedia PDF Downloads 222
3455 Effect of Different Processing Methods on the Proximate, Functional, Sensory, and Nutritional Properties of Weaning Foods Formulated from Maize (Zea mays) and Soybean (Glycine max) Flour Blends

Authors: C. O. Agu, C. C. Okafor

Abstract:

Maize and soybean flours were produced using different methods of processing which include fermentation (FWF), roasting (RWF) and malting (MWF). Products from the different methods were mixed in the ratio 60:40 maize/soybean, respectively. These composites mixed with other ingredients such as sugar, vegetable oil, vanilla flavour and vitamin mix were analyzed for proximate composition, physical/functional, sensory and nutritional properties. The results for the protein content ranged between 6.25% and 16.65% with sample RWF having the highest value. Crude fibre values ranged from 3.72 to 10.0%, carbohydrate from 58.98% to 64.2%, ash from 1.27 to 2.45%. Physical and functional properties such as bulk density, wettability, gelation capacity have values between 0.74 and 0.76g/ml, 20.33 and 46.33 min and 0.73 to 0.93g/ml, respectively. On the sensory quality colour, flavour, taste, texture and general acceptability were determined. In terms of colour and flavour there was no significant difference (P < 0.05) while the values for taste ranged between 4.89 and 7.1 l, texture 5.50 to 8.38 and general acceptability 6.09 and 7.89. Nutritionally there is no significant difference (P < 0.05) between sample RWF and the control in all parameters considered. Samples FWF and MWF showed significantly (P < 0.5) lower values in all parameters determined. In the light of the above findings, roasting method is highly recommend in the production of weaning foods.

Keywords: fermentation, malting, ratio, roasting, wettability

Procedia PDF Downloads 304
3454 Evaluating the Functional Properties of Flours Varying Percentage Blend of Malted Acha, Aya and Ede flours as Potentials for Weaning Food Formulation

Authors: O. G. Onuoha, E. Chibuzo, H. M. Badau

Abstract:

Traditional weaning foods are dense or thick paste, which are then diluted with large volume of water to produce thin drinkable consistency for infants. This work was aimed at evaluating the functional properties of six varying percentage blends of locally abundant, underutilized crops; malted acha (Digitaria exiles), aya (Cyperus esculentus) and ede (Colocasia esculentum) flours as weaning foods. The results of bulk density and starch digestibility showed a decrease with increasing percentage addition of malted acha with values from 5.889±0.98 to 7.953±0.103; -5.45 to -13.6 respectively. While water absorption capacity, measure of dispersibility, wettability, swelling power, % solubility increased with increase in percentage addition of malted acha with values from 6.6±0.712 to 8.1±0.1; 2.12 to 37.225; 3.21±0.04 to 3.6±0.03; 20.64 to 24.46 respectively. There was no significant difference between all the formula and the control. Results of pasting properties showed that the peak viscosity, break down, final viscosity, setback values from -0.42±0.085 to -3.67±0.085; 5.63±0.045 to 1.79±0.04;-3.88±0.045 to -1.475±0.275; 2.17±0.045 to 2.93±0.045 respectively. There was no significant different between some of the weaning formula and the control for peak viscosity, break down, final viscosity and temperatures required to form paste. The formula compared favorably with the control- a commercially sold formula.

Keywords: weaning food, functional properties, under-utilized crops, blends

Procedia PDF Downloads 444
3453 Amino Acid Profile, Protein Digestibility, Antioxidant and Functional Properties of Protein Concentrate of Local Varieties (Kwandala, Yardass, Jeep, and Jamila) of Rice Brands from Nigeria

Authors: C. E. Chinma, S. O. Azeez, J. C. Anuonye, O. B. Ocheme, C. M. Yakubu, S. James, E. U. Ohuoba, I. A. Baba

Abstract:

There is growing interest in the use of rice bran protein in food formulation due to its hypoallergenic protein, high nutritional value and health promoting potentials. For the first time, the amino acid profile, protein digestibility, antioxidant, and functional properties of protein concentrate from some local varieties of rice bran from Nigeria were studied for possible food applications. Protein concentrates were prepared from rice bran and analysed using standard methods. Results showed that protein content of Kwandala, Yardass, Jeep, and Jamila were 69.24%, 69.97%, 68.73%, and 71.62%, respectively while total essential amino acid were 52.71, 53.03, 51.86, and 55.75g/100g protein, respectively. In vitro protein digestibility of protein concentrate from Kwandala, Yardass, Jeep and Jamila were 90.70%, 91.39%, 90.57% and 91.63% respectively. DPPH radical inhibition of protein from Kwandala, Yardass, Jeep, and Jamila were 48.15%, 48.90%, 47.56%, and 53.29%, respectively while ferric reducing ability power were 0.52, 0.55, 0.47 and 0.67mmol TE per gram, respectively. Protein concentrate from Jamila had higher onset (92.57oC) and denaturation temperature (102.13oC), and enthalpy (0.72J/g) than Jeep (91.46oC, 101.76oC, and 0.68J/g, respectively), Kwandala (90.32oC, 100.54oC and 0.57J/g, respectively), and Yardass (88.94oC, 99.45oC, and 0.51J/g, respectively). In vitro digestibility of protein from Kwandala, Yardas, Jeep, and Jamila were 90.70%, 91.39%, 90.57% and 91.63% respectively. Oil absorption capacity of Kwandala, Yardass, Jeep, and Jamila were 3.61, 3.73, 3.40, and 4.23g oil/g sample respectively, while water absorption capacity were 4.19, 4.32, 3.55 and 4.48g water/g sample, respectively. Protein concentrates had low bulk density (0.37-0.43g/ml). Protein concentrate from Jamila rice bran had the highest foam capacity (37.25%), followed by Yardass (34.20%), Kwandala (30.14%) and Jeep (28.90%). Protein concentrates showed low emulsifying and gelling capacities. In conclusion, protein concentrate prepared from these local rice bran varieties could serve as functional ingredients in food formulations and for enriching low protein foods.

Keywords: rice bran protein, amino acid profile, protein digestibility, antioxidant and functional properties

Procedia PDF Downloads 371
3452 Chicago School of Architecture 1900

Authors: Lula Chou

Abstract:

At the turn of the 20th century, Chicago faced a large real estate boom and technological advances through industrialization that led to the rise of the commercial skyscrapers. Focusing on creating a Midwest regional character and new functional meanings of structural art, architects like Sullivan, Adler, Burnham, and Root dominated the first Chicago School of Architecture. After they spearheaded the arena of modern skyscrapers, other cities in the United States like New York soon followed the trend. While battling with eclecticism and Beaux-Arts beliefs in decorative style, Chicago architects adapted Classical monumentality into their modern expressions that emphasized organicism and functionalism. With various experiments of material possibilities in the steel-framed constructions, Chicago architecture succeeded in forming humanitarian aesthetics alongside fulfilling functional requirements of the new generation.

Keywords: Chicago school, modernity, monumentality, skyscrapers, Sullivan

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3451 Psychological Perspectives on Modern Restaurant Interior Design Based on Traditional Elements (Case Study: Interior Design of the Mesineh Restaurant, Tehran, Iran)

Authors: Raheleh Saifiabolhassan

Abstract:

After the post-industrial era, when a wide variety of foods and drinks are readily available everywhere, the motive has shifted from meeting basic nutritional needs to enjoy the eating experience. Today, behavioral environmental studies are an essential branch of science when it comes to understanding, analyzing, and evaluating how humans react to the environment. Similarly, these studies explore customer-influencing factors and the effectiveness of restaurant designs. To facilitate a pleasant dining experience, the authors focused on acoustics, flexibility, and lighting. In this study, 2700 square feet of surface area was used to plan a restaurant (called Mesineh) based on behavioral science, considering many factors related to the interaction between the building and the users, such as flexibility and privacy, acoustics, and light. Environment psychology considerations in architectural design have been lacking for several decades. To fill this gap, the author evaluated environmental psychology standards and applied them to Mesineh's design. A sense of nostalgia will be felt by customers of the Mesineh restaurant thanks to its interior design, which combines historical elements with contemporary elements. Additionally, vernacular Persian architectural elements were incorporated into a modern context to fulfill the behavioral science component of interior design.

Keywords: Mesineh restaurant, interior design, behavioral sciences, environment psychology, traditional persian architecture

Procedia PDF Downloads 209
3450 Theorical Studies on the Structural Properties of 2,3-Bis(Furan-2-Yl)Pyrazino[2,3-F][1,10]Phenanthroline Derivaties

Authors: Zahra Sadeghian

Abstract:

This paper reports on the geometrical parameters optimized of the stationary point for the 2,3-Bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using density functional theory (DFT) method at the B3LYP/LanL2DZ level. We determined bond lengths and bond angles values for the compound and calculate the amount of bond hybridization according to the natural bond orbital theory (NBO) too. The energy of frontier orbital (HOMO and LUMO) are computed. In addition, calculated data are accurately compared with the experimental result. This comparison show that the our theoretical data are in reasonable agreement with the experimental values.

Keywords: 2, 3-Bis(furan-2-yl)pyrazino[2, 3-f][1, 10]phenanthroline, density functional theory, theorical calculations, LanL2DZ level, B3LYP level

Procedia PDF Downloads 371
3449 Theoretical Insight into Ligand Free Manganese Catalyzed C-O Coupling Protocol for the Synthesis of Biaryl Ethers

Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

Abstract:

Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

Procedia PDF Downloads 146