Search results for: transgalactosylation reaction

Authors: Sunil Kumar, Sandip Dhole, Deepak Salunke, Chung-ming Sun

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Heterocycles bearing nitrogen, oxygen, and selenium are present in innumerable biologically active compounds. For instance, coumarin containing dicoumarol acts as naturally occurring anticoagulant. 2-Acylamido selenazole works as Store-Operated Calcium (SOC) channel regulator. Therefore, due to biologically significance of selenazole and coumarin and our quest to develop efficient methodologies for the synthesis of complex heterocycles, the trisubstituted angular isocoumarinoselenazole synthesis was proposed and achieved by starting from nitrobenzoic acid derivative, available commercially. Synthetic procedure involves three steps: i) the construction of 2-aminobenzoselenazoles, ii) their regioselective N-alkylation at position-2 and iii) alkyne insertion via Ru catalyzed C-H activation. Transition metal free synthesis of benzoselenazoles was successfully brought about by the addition/elimination reaction via intramolecular C-Se bond formation. In the next step, N-alkylation of selenazole furnished two regioisomers. Both the isomers exhibited different reactivity towards [4+2] alkyne annulation reaction. The fusion of α-pyrone ring on the benzo[1,3-d]selenazole skeleton was achieved via Ru(II)-catalyzed C-H activation and alkyne insertion. As evident from mechanism, the selenazole 'N' plays an important role for the experiential selectivity.

Keywords: alkylation, alkyne insertion, coumarin, selenazole

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Authors: Kyohei Yoshino, Masahiko Matsumiya, Yuji Sasaki

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Recently, studies have been conducted on Au(III) extraction using ionic liquids (ILs) as extractants or diluents. ILs such as piperidinium, pyrrolidinium, and pyridinium have been studied as extractants for noble metal extractions. Furthermore, the polarity, hydrophobicity, and solvent miscibility of these ILs can be adjusted depending on their intended use. Therefore, the unique properties of ILs make them functional extraction media. The extraction mechanism of Au(III) using phosphonium-based ILs and relevant thermodynamic studies are yet to be reported. In the present work, we focused on the mechanism of Au(III) extraction and related thermodynamic analyses using phosphonium-based ILs. Triethyl-n-pentyl, triethyl-n-octyl, and triethyl-n-dodecyl phosphonium bis(trifluoromethyl-sulfonyl)amide, [P₂₂₂ₓ][NTf₂], (X = 5, 8, and 12) were investigated for Au(III) extraction. The IL–Au complex was identified as [P₂₂₂₅][AuCl₄] using UV–Vis–NIR and Raman spectroscopic analyses. The extraction behavior of Au(III) was investigated with a change in the [P₂₂₂ₓ][NTf₂]IL concentration from 1.0 × 10–4 to 1.0 × 10–1 mol dm−3. The results indicate that Au(III) can be easily extracted by the anion-exchange reaction in the [P₂₂₂ₓ][NTf₂]IL. The slope range 0.96–1.01 on the plot of log D vs log[P₂₂₂ₓ][NTf2]IL indicates the association of one mole of IL with one mole of [AuCl4−] during extraction. Consequently, [P₂₂₂ₓ][NTf₂] is an anion-exchange extractant for the extraction of Au(III) in the form of anions from chloride media. Thus, this type of phosphonium-based IL proceeds via an anion exchange reaction with Au(III). In order to evaluate the thermodynamic parameters on the Au(III) extraction, the equilibrium constant (logKₑₓ’) was determined from the temperature dependence. The plot of the natural logarithm of Kₑₓ’ vs the inverse of the absolute temperature (T–1) yields a slope proportional to the enthalpy (ΔH). By plotting T–1 vs lnKₑₓ’, a line with a slope range 1.129–1.421 was obtained. Thus, the result indicated that the extraction reaction of Au(III) using the [P₂₂₂ₓ][NTf₂]IL (X=5, 8, and 12) was exothermic (ΔH=-9.39〜-11.81 kJ mol-1). The negative value of TΔS (-4.20〜-5.27 kJ mol-1) indicates that microscopic randomness is preferred in the [P₂₂₂₅][NTf₂]IL extraction system over [P₂₂₂₁₂][NTf₂]IL. The total negative alternation in Gibbs energy (-5.19〜-6.55 kJ mol-1) for the extraction reaction would thus be relatively influenced by the TΔS value on the number of carbon atoms in the alkyl side length, even if the efficiency of ΔH is significantly influenced by the total negative alternations in Gibbs energy. Electrochemical analysis revealed that extracted Au(III) can be reduced in two steps: (i) Au(III)/Au(I) and (ii) Au(I)/Au(0). The diffusion coefficients of the extracted Au(III) species in [P₂₂₂ₓ][NTf₂] (X = 5, 8, and 12) were evaluated from 323 to 373 K using semi-integral and semi-differential analyses. Because of the viscosity of the IL medium, the diffusion coefficient of the extracted Au(III) increases with increasing alkyl chain length. The 4f7/2 spectrum based on X-ray photoelectron spectroscopy revealed that the Au electrodeposits obtained after 10 cycles of continuous extraction and electrodeposition were in the metallic state.

Keywords: au(III), electrodeposition, phosphonium-based ionic liquids, solvent extraction

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Authors: O. Mowla, E. Kennedy, M. Stockenhuber

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Finding alternative renewable resources of energy has attracted the attentions in consequence of limitation of the traditional fossil fuel resources, increasing of crude oil price and environmental concern over greenhouse gas emissions. Biodiesel (or Fatty Acid Methyl Esters (FAME)), an alternative energy source, is synthesised from renewable sources such as vegetable oils and animal fats and can be produced from waste oils. FAME can be produced via hydroesterification of oils. The process involves two stages. In the first stage of this process, fatty acids and glycerol are being obtained by hydrolysis of the feed stock oil. In the second stage, the recovered fatty acids are then esterified with an alcohol to methyl esters. The presence of a catalyst accelerates the rate of the hydroesterification reaction of oils. The overarching aim of this study is to find the effect of using zeolite as a catalyst in the heterogeneous hydroesterification of soybean oil. Both stages of the catalytic hydroesterification of soybean oil had been conducted at atmospheric and high-pressure conditions using reflux glass reactor and Parr reactor, respectively. The effect of operating parameters such as temperature and reaction time on the overall yield of biodiesel formation was also investigated.

Keywords: biodiesel, heterogeneous catalytic hydroesterification, soybean oil, zeolite

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Authors: Shweda Mohan, J. L. Nandagopal, S. Amritha

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This paper focuses on the dynamic modelling of unicycle robot. Two main concepts used for balancing unicycle robot are: reaction wheel pendulum and inverted pendulum. The pitch axis is modelled as inverted pendulum and roll axis is modelled as reaction wheel pendulum. The unicycle yaw dynamics is not considered which makes the derivation of dynamics relatively simple. For the roll controller, sliding-mode controller has been adopted and optimal methods are used to minimize switching-function chattering. For pitch controller, an LQR controller has been implemented to drive the unicycle robot to follow the desired velocity trajectory. The pitching and rolling balance could be achieved by two DC motors. Unicycle robot is a non-holonomic, non-linear, static unbalance system that has the minimal number of point contact to the ground, therefore, it is a perfect platform for researchers to study motion and balance control. These real-time solutions will be a viable solution for advanced robotic systems and controls.

Keywords: decoupled dynamics, linear quadratic regulator (LQR) control, Lyapunov function sliding mode control, unicycle robot, velocity and trajectory control

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Authors: Shima Fasahat

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This research is an experimental research which was done about microbial fuel cells in order to study them for electricity generating and wastewater treatment. These days, it is very important to find new, clean and sustainable ways for energy supplying. Because of this reason there are many researchers around the world who are studying about new and sustainable energies. There are different ways to produce these kind of energies like: solar cells, wind turbines, geothermal energy, fuel cells and many other ways. Fuel cells have different types one of these types is microbial fuel cell. In this research, an MFC was built in order to study how it can be used for electricity generating and wastewater treatment. The microbial fuel cell which was used in this research is a reactor that has two tanks with a catalyst solution. The chemical reaction in microbial fuel cells is a redox reaction. The microbial fuel cell in this research is a two chamber MFC. Anode chamber is an anaerobic one (ABR reactor) and the other chamber is a cathode chamber. Anode chamber consists of stabilized sludge which is the source of microorganisms that do redox reaction. The main microorganisms here are: Propionibacterium and Clostridium. The electrodes of anode chamber are graphite pages. Cathode chamber consists of graphite page electrodes and catalysts like: O₂, KMnO₄ and C₆N₆FeK₄. The membrane which separates the chambers is Nafion117. The reason of choosing this membrane is explained in the complete paper. The main goal of this research is to generate electricity and treating wastewater. It was found that when you use electron receptor compounds like: O_2, MnO₄, C₆N₆FeK₄ the velocity of electron receiving speeds up and in a less time more current will be achieved. It was found that the best compounds for this purpose are compounds which have iron in their chemical formula. It is also important to pay attention to the amount of nutrients which enters to bacteria chamber. By adding extra nutrients in some cases the result will be reverse.  By using ABR the amount of chemical oxidation demand reduces per day till it arrives to a stable amount.

Keywords: anaerobic baffled reactor, bioenergy, electrode, energy efficient, microbial fuel cell, renewable chemicals, sustainable

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Authors: Tomilola J. Ajayi, Moses Ollengo, Lukas le Roux, Michael N. Pillay, Richard J. Staples, Shannon M. Biros Werner E. van Zyl

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The formation, characterization, and dye-sensitized solar cell application of nickel(II), zinc(II) and cadmium(II) ferrocenyl dithiophosphonate complexes were investigated. The multidentate monoanionic ligand [S₂PFc(OH)]¯ (L1) was synthesized from the reaction between ferrocenyl Lawesson’s reagent, [FcP(=S)μ-S]₂ (FcLR), (Fc = ferrocenyl) and water. Ligand L1 could potentially coordinate to metal centers through the S, S’ and O donor atoms. The reaction between metal salt precursors and L1 produced a Ni(II) complex of the type [Ni{S₂P(Fc)(OH)}₂] (1) (molar ratio 1:2), a tetranickel (II) complex of the type [Ni₂{S₂OP(Fc)}₂]₂ (2) (molar ratio (1:1), as well as a Zn(II) complex [Zn{S₂P(Fc)(OH)}₂]₂ (3), and a Cd(II) complex [Cd{S₂P(Fc)(OH)}₂]₂ (4). Complexes 1-4 were characterized by 1H and 31P NMR and FT-IR, and complexes 1 and 2 were additionally analysed by X-Ray crystallography. After co-sensitization, the DSSCs were characterized using UV-Vis, cyclic voltammetry, electrochemical impedance spectroscopy, and photovoltaic measurements (I-V curves). Overall finding shows that co-sensitization of our compounds with ruthenium dye N719 resulted in a better overall solar conversion efficiency than only pure N719 dye under the same experimental conditions. In conclusion, we report the first examples of dye-sensitized solar cells (DSSCs) co-sensitized with ferrocenyl dithiophosphonate complexes.

Keywords: dithiophosphonate, dye sensitized solar cell, co-sensitization, solar efficiency

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Authors: Shreya Borthakur, Aastha Vartak

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This Electroencephalogram (EEG) project on Rapid Visual Serial Processing (RSVP) paradigm explores the temporal dynamics of visual attention processing in response to rapidly presented visual stimuli. The study builds upon previous research that used real-world images in RSVP tasks to understand the emergence of object representations in the human brain. The objectives of the research include investigating the differences in accuracy and reaction times between 5 Hz and 20 Hz presentation rates, as well as examining the prominent brain waves, particularly alpha and beta waves, associated with the attention task. The pre-processing and data analysis involves filtering EEG data, creating epochs for target stimuli, and conducting statistical tests using MATLAB, EEGLAB, Chronux toolboxes, and R. The results support the hypotheses, revealing higher accuracy at a slower presentation rate, faster reaction times for less complex targets, and the involvement of alpha and beta waves in attention and cognitive processing. This research sheds light on how short-term memory and cognitive control affect visual processing and could have practical implications in fields like education.

Keywords: RSVP, attention, visual processing, attentional blink, EEG

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Authors: Dolapop Sribudda, Ura Pancharoen

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The separation of Hg(II) from produced water by hollow fiber contactors (HFC) was investigation. This system included of two hollow fiber modules in the series connecting. The first module used for the extraction reaction and the second module for stripping reaction. Aliquat336 extractant was fed from the organic reservoirs into the shell side of the first hollow fiber module and continuous to the shell side of the second module. The organic liquid was continuously feed recirculate and back to the reservoirs. The feed solution was pumped into the lumen (tube side) of the first hollow fiber module. Simultaneously, the stripping solution was pumped in the same way in tube side of the second module. The feed and stripping solution was fed which had a counter current flow. Samples were kept in the outlet of feed and stripping solution for 1 hour and characterized concentration of Hg(II) by Inductively Couple Plasma Atomic Emission Spectroscopy (ICP-AES). Feed solution was produced water from natural gulf of Thailand. The extractant was Aliquat336 dissolved in kerosene diluent. Stripping solution used was nitric acid (HNO3) and thiourea (NH2CSNH2). The effect of carrier concentration and type of stripping solution were investigated. Results showed that the best condition were 10 % (v/v) Aliquat336 and 1.0 M NH2CSNH2. At the optimum condition, the extraction and stripping of Hg(II) were 98% and 44.2%, respectively.

Keywords: Hg(II), hollow fiber contactor, produced water, wastewater treatment

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Authors: Siddhant Sethi, Yasuharu Takashima, Shigetaka Nakamura, Kenzo Fujimoto

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Site-directed mutagenesis is a renowned technique to introduce specific mutations in the genome. To achieve site-directed mutagenesis, many chemical and enzymatic approaches have been reported in the past like disulphite induced genome editing, CRISPR-Cas9, TALEN etc. The chemical methods are invasive whereas the enzymatic approaches are time-consuming and expensive. Most of these techniques are unusable in the cellular application due to their toxicity and other limitations. Photo-chemical cytosine deamination, introduced in 2010, is one of the major technique for enzyme-free single-point mutation of cytosine to uracil in DNA and RNA, wherein, 3-cyanovinylcarbazole nucleoside (CNVK) containing oligodeoxyribonucleotide (ODN) having CNVK at -1 position to that of target cytosine is reversibly crosslinked to target DNA strand using 366 nm and then incubated at 90ºC to accommodate deamination. This technique is superior to enzymatic methods of site-directed mutagenesis but has a disadvantage that it requires the use of high temperature for the deamination step which restricts its applicability in the in vivo applications. This study has been focused on improving the technique by reducing the temperature required for deamination. Firstly, the photo-cross-linker, CNVK has been modified by replacing cyano group attached to vinyl group with methyl ester (OMeVK), amide (NH2VK), and carboxylic acid (OHVK) to observe the acceleration in the deamination of target cytosine cross-linked to vinylcarbazole derivative. Among the derivatives, OHVK has shown 2 times acceleration in deamination reaction as compared to CNVK, while the other two derivatives have shown deceleration towards deamination reaction. The trend of rate of deamination reaction follows the same order as that of hydrophilicity of the vinylcarbazole derivatives. OHVK being most hydrophilic has shown highest acceleration while OMeVK is least hydrophilic has proven to be least active for deamination. Secondly, in the related study, the counter-base of the target cytosine, guanine has been replaced by inosine, 2-aminopurine, nebularine, and 5-nitroindole having distinct hydrogen bonding patterns with target cytosine. Among the ODNs with these counter bases, ODN with inosine has shown 12 fold acceleration towards deamination of cytosine cross-linked to CNVK at physiological conditions as compared to guanosine. Whereas, when 2-aminopurine, nebularine, and 5-nitroindole were used, no deamination reaction took place. It can be concluded that inosine has potential to be used as the counter base of target cytosine for the CNVK mediated photo-cross-linking induced deamination of cytosine. The increase in rate of deamination reaction has been attributed to pattern and number of hydrogen bonding between the cytosine and counter base. One of the important factor is presence of hydrogen bond between exo-cyclic amino group of cytosine and the counter base. These results will be useful for development of more efficient technique for site-directed mutagenesis for C → U transformations in the DNA/RNA which might be used in the living system for treatment of various genetic disorders and genome engineering for making designer and non-native proteins.

Keywords: C to U transformation, DNA editing, genome engineering, ultra-fast photo-cross-linking

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Authors: Thangaraj Arasakumar, Athar Ata, Palathurai Subramaniam Mohan

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A series of novel 4-quinolone-3-carboxylic acid grafted spiropyrrolidines as new type of antibacterial agents were synthesized via multicomponent 1,3-dipolar cycloaddition reaction of an azomethine ylides with a newly prepared (E)-4-oxo-6-(3-phenyl-acryloyl)-1,4-dihydro-quinoline-3-carboxylic acids in high regioselectivity with good yields. The structure of cycloadduct characterized by FT IR, mass, 1H, 13C, 2D NMR techniques and elemental analysis. Structure and spectrometry of compound 8a has been investigated theoretically by using HF and DFT approach at B3LYP, M05-2x/6-31G* levels of theories. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. A good agreement is found between the measured and calculated values. The DFT studies support the molecular mechanism of this cycloaddition reaction and determine the molecular electrostatic potential and thermodynamic properties. Furthermore, the antibacterial activities of synthesized compounds were evaluated against Gram-positive bacteria (Staphylococcus aureus, Bacillus subtilis) and Gram-negative bacteria strains (Escherichia coli, Klebsiella pneumoniae). Among 21 compounds screened, 8f and 8p were found to be more active against tested bacteria.

Keywords: antibacterial activity, azomethine ylide, DFT calculation, spirooxindole

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Authors: Hwei Voon Lee, N. Asikin-Mijana, Y. H. Taufiq-Yap, J. C. Juan, N. A. Rahman

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Cracking–Deoxygenation process is one of the important reaction pathways for the production of bio-fuel with desirable n-C17 hydrocarbon chain via removal of oxygen compounds. Calcium-based catalyst has attracted much attention in deoxygenation process due to its relatively high capacity in removing oxygenated compounds in the form of CO₂ and CO under decarboxylation and decarbonylation reaction, respectively. In the present study, deoxygenation of triolein was investigated using Ca(OH)₂ nanocatalyst derived from low cost natural waste shells. The Ca(OH)₂ nanocatalyst was prepared via integration techniques between surfactant treatment (anionic and non-ionic) and wet sonochemical effect. Results showed that sonochemically assisted surfactant treatment has successfully enhanced the physicochemical properties of Ca(OH)₂ nanocatalyst in terms of nanoparticle sizes (∼50 nm), high surface area(∼130 m²g⁻¹), large porosity (∼18.6 nm) and strong basic strength. The presence of superior properties from surfactant treated Ca(OH)₂ nanocatalysts rendered high deoxygenation degree, which is capable of producing high alkane and alkene selectivity in chain length of n-C17(high value of C17/(n-C17+ n-C18)ratio = 0.88). Furthermore, both Ca(OH)₂–EG and Ca(OH)₂–CTAB nanocatalysts showed high reactivity with 47.37% and 44.50%, respectively in total liquid hydrocarbon content of triolein conversion with high H/C and low O/C ratio.

Keywords: clamshell, cracking, decarboxylation-decarbonylation, hydrocarbon

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Authors: Irfan Abdulrahman Sheth, Sohil Pothiawala

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Dermatomyositis is an idiopathic inflammatory myopathy, traditionally characterized by a progressive, symmetrical proximal muscle weakness and pathognomonic or characteristic cutaneous manifestations. We report a case of a 60-year old Chinese female who was referred from polyclinic for allergic rash over the body after applying hair dye 3 weeks ago. It was associated with puffiness of face, shortness of breath and hoarse voice since last 2 weeks with decrease effort tolerance. She also complained of dysphagia/ myalgia with progressive weakness of proximal muscles and palpitations. She denied chest pain, loss of appetite, weight loss, orthopnea or fever. She had stable vital signs and appeared cushingoid. She was noted to have rash over the scalp/ face and ecchymosis over the right arm with puffiness of face and periorbital oedema. There was symmetrical muscle weakness and other neurological examination was normal. Initial impression was of allergic reaction and underlying nephrotic syndrome and Cushing’s syndrome from TCM use. Diagnostic tests showed high Creatinine kinase (CK) of 1463 u/l, CK–MB of 18.7 ug/l and Troponin –T of 0.09 ug/l. The Full blood count and renal panel was normal. EMG showed inflammatory myositis. Patient was managed by rheumatologist and discharged on oral prednisolone with methotrexate/ ergocalciferol capsule and calcium carb, vitamin D tablets and outpatient follow up. In some patients, cutaneous disease exists in the absence of objective evidence of muscle inflammation. Management of dermatomyositis begins with careful investigation for the presence of muscle disease or of additional systemic involvement, particularly of the pulmonary, cardiac or gastrointestinal systems, and for the possibility of an accompanying malignancy. Muscle disease and systemic involvement can be refractory and may require multiple sequential therapeutic interventions or, at times, combinations of therapies. Thus, we want to highlight to the physicians that the cutaneous disease of dermatomyositis should not be confused with allergic reaction. It can be particularly challenging to diagnose. Early recognition aids appropriate management of this group of patients.

Keywords: dermatomyositis, myopathy, allergy, cutaneous disease

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Authors: Ramalingam Boobalan, Chinpiao Chen, Jui-I. Chiao

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A series of erlotinib analogues that have structural modification at 6,7-alkoxyl positions is efficiently synthesized. The key reactions that involved in synthesis are one-pot oxime formation-dehydration for the formation of nitrile, quinazoline ring formation reaction between aniline and o-cyanoaniline via formamidine intermediate, Fe/NH4Cl catalyzed reduction-hetereocyclization-reductive ring opening reaction for the formation of o-aminobenzamide, high yielding seal tube reactions for O-demethylation, sodium iodide substitution, ammonia substitution. The in vitro anti-tumor activity of synthesized compounds is studied in two non-small cell lung cancer (NSCLC) cell lines (A549 and H1975). Among the synthesized compounds, the iodo compound 6 (ETN-6) exhibits higher anti-cancer activity compared to erlotinib. An efficient method is developed for the conjugation of erlotinib analogue-4, alcohol compound, with protein, bovine serum albumin (BSA), via succinic acid linker. The in vitro anti-tumor activity of the protein attached erlotinib analogue, 8 (ETN-4-Suc-BSA), showed stronger inhibitory activity in both A549 and H1975 NSCLC cell lines.

Keywords: anti-cancer, BSA, EGFR, Erlotinib

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Authors: Prathap S. Raghavendra, Mohamed S. Z. Shamshuddin, Thimmaraju N. Venkatesh

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The transesterification of dimethyl malonate (DMM) with phenol has been studied in vapour phase over cordierite honeycomb coated with solid acid catalysts such as ZrO2,Mo(VI)/ZrO2 and SO42-/ZrO2. The catalytic materials were prepared honeycomb coated and powder forms and characterized for their total surface acidity by NH3-TPD and crystalinity by powder XRD methods. Phenyl methyl malonate (PMM) and diphenyl malonate (DPM) were obtained as the reaction products. A good conversion of DMM (up to 82%) of MPM with 95% selectivity was observed when the reactions were carried out at a catalyst bed temperature of 200 °C and flow-rate of 10 mL/h in presence of Mo(VI)/ZrO2 as catalyst. But over SO42-/ZrO2 catalyst, the yield of DPM was found to be higher. The results have been interpreted based on the variation of acidic properties and powder XRD phases of zirconia on incorporation of Mo(VI) or SO42– ions. Transesterification reactions were also carried out over powder forms of the catalytic materials and the yield of the desired phenyl ester products were compared with that of the HC coated catalytic materials. The solid acids were found to be reusable when used for at least 5 reaction cycles.

Keywords: cordierite honeycomb, methyl phenyl malonate, vapour phase transesterification, zirconia

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Authors: Salahaedin Waiezi, Nik Ahmad Nizam Nik Malek, Hassan Abdelmagid Elzamzami, Shahrulnizahana Mohammad Din

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A green and safe approach to the synthesis of silver nanoparticles (AgNP) can be performed using plant leaf extract as the reducing agent. Hence, this paper reports the biosynthesis of AgNP using Clinacanthus nutans plant extract. C. nutans is known as belalai gajah in Malaysia and is widely used as a medicinal herb locally. The biosynthesized AgNP, using C. nutans aqueous extract at pH 10, with the reaction temperature of 70°C and 48 h reaction time, was characterized by UV-Vis spectroscopy, X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), energy dispersive X-ray (EDX), and transmission electron microscope (TEM). A peak appeared in the UV-Vis spectra at around 400 nm, while XRD confirmed the crystal structure of AgNP, with the average size between 20 to 30 nm, as shown in FESEM and TEM. The antibacterial activity of the biosynthesized AgNP, which was performed using the disc diffusion technique (DDT) indicated effective inhibition against Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus. In contrast, minimal antibacterial activity was detected against Enterococcus faecalis and methicillin-resistant Staphylococcus aureus (MRSA). In general, AgNP produced using C. nutans leaf extract possesses potential antibacterial activity.

Keywords: silver nanoparticles, Clinacanthus nutans, antibacterial agent, biosynthesis

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Authors: Rana Zeina

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Objective: The association between Sensory problems and cognitive abilities has been studied in individuals with Autism Spectrum Disorders (ASDs). In this study, we used a neuropsychological test to evaluate memory and attention in ASDs children with sensory problems compared to the ASDs children without sensory problems. Methods: Four visual memory tests of Cambridge Neuropsychological Test Automated Battery (CANTAB) including Big/Little Circle (BLC), Simple Reaction Time (SRT), Intra/Extra Dimensional Set Shift (IED), Spatial Recognition Memory (SRM), were administered to 14 ASDs children with sensory problems compared to 13 ASDs without sensory problems aged 3 to 12 with IQ of above 70. Results: ASDs Individuals with sensory problems performed worse than the ASDs group without sensory problems on comprehension, learning, reversal and simple reaction time tasks, and no significant difference between the two groups was recorded in terms of the visual memory and visual comprehension tasks. Conclusion: The findings of this study suggest that ASDs children with sensory problems are facing deficits in learning, comprehension, reversal, and speed of response to stimuli.

Keywords: visual memory, attention, autism spectrum disorders, CANTAB eclipse

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Authors: Moshe Mello, Hilary Rutto, Tumisang Seodigeng

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The accelerating requirement to reach 0% sulfur content in liquid fuels demands researchers to seek efficient alternative technologies to challenge the predicament. In this current study, the adsorption capabilities of modified Cu(I)-Y zeolite were tested for removal of organosulfur compounds (OSC) present in TPO. The π-complexation-based adsorbent was obtained by ion exchanging Y-zeolite with Cu+ cation using liquid phase ion exchange (LPIE). Preparation of the adsorbent involved firstly ion-exchange between Na-Y zeolite with a Cu(NO3)2 aqueous solution of 0.5M for 48 hours followed by reduction of Cu2+ to Cu+. Batch studies for TPO in comparison with model diesel comprising of sulfur compounds such as thiophene (TH), benzothiophene (BTH), dibenzothiophene (DBT) and 4,6-dimethyldibenzothiophe (4,6-DMDBT) showed that modified Cu(I)-Y zeolite is an effective adsorbent for removal of OSC in liquid fuels. The effect of multiple operating conditions such as adsorbent dosage, reaction time and temperature were studied to optimize the process. For model diesel fuel, the selectivity for adsorption of sulfur compounds followed the order 4,6-DMDBT> DBT> BTH> TH. Interpretation of the results was justified using the molecular orbital theory and calculations. Langmuir and Freundlich isotherms were used to predict adsorption of the reaction mixture. The Cu(I)-Y zeolite is fully regeneratable and this is achieved by a simple procedure of blowing the adsorbent with air at 350 °C, followed by reactivation at 450 °C in a rich helium surrounding.

Keywords: adsorption, desulfurization, TPO, zeolite

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Authors: Olusegun Ayodeji Olagunju, Christine Tyreesa Pillay

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Biodiesel from waste sources is regarded as an economical and most viable fuel alternative to depleting fossil fuels. In this work, biodiesel was produced from three different sources of waste cooking oil; from cafeterias, which is vegetable-based using the transesterification method. The free fatty acids (% FFA) of the feedstocks were conducted successfully through the titration method. The results for sources 1, 2, and 3 were 0.86 %, 0.54 % and 0.20 %, respectively. The three variables considered in this process were temperature, reaction time, and catalyst concentration within the following range: 50 oC – 70 oC, 30 min – 90 min, and 0.5 % – 1.5 % catalyst. Produced biodiesel was characterized using ASTM standard methods for biodiesel property testing to determine the fuel properties, including kinematic viscosity, specific gravity, flash point, pour point, cloud point, and acid number. The results obtained indicate that the biodiesel yield from source 3 was greater than the other sources. All produced biodiesel fuel properties are within the standard biodiesel fuel specifications ASTM D6751. The optimum yield of biodiesel was obtained at 98.76%, 96.4%, and 94.53% from source 3, source 2, and source 1, respectively at optimum operating variables of 65 oC temperature, 90 minutes reaction time, and 0.5 wt% potassium hydroxide.

Keywords: waste cooking oil, biodiesel, free fatty acid content, potassium hydroxide catalyst, optimization analysis

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Authors: Wadha Alqahtani

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In recent times, polymers have seen a great surge in interest in the field of medicine, particularly chemotherapeutics. One recent innovation is the conversion of polymeric materials into “polymeric nanoparticles”. These nanoparticles can be designed and modified to encapsulate and transport drugs selectively to cancer cells, minimizing collateral damage to surrounding healthy tissues, and improve patient quality of life. In this study, we have synthesized pseudo-branched polyester polymers from bio-based small molecules, including sorbitol, glutaric acid and a propargylic acid derivative to further modify the polymer to make it “click-able" with an azide-modified target ligand. Melt polymerization technique was used for this polymerization reaction, using lipase enzyme catalyst NOVO 435. This reaction was conducted between 90- 95 °C for 72 hours. The polymer samples were collected in 24-hour increments for characterization and to monitor reaction progress. The resulting polymer was purified with the help of methanol dissolving and filtering with filter paper then characterized via NMR, GPC, FTIR, DSC, TGA and MALDI-TOF. Following characterization, these polymers were converted to a polymeric nanoparticle drug delivery system using solvent diffusion method, wherein DiI optical dye and chemotherapeutic drug Taxol can be encapsulated simultaneously. The efficacy of the nanoparticle’s apoptotic effects were analyzed in-vitro by incubation with prostate cancer (LNCaP) and healthy (CHO) cells. MTT assays and fluorescence microscopy were used to assess the cellular uptake and viability of the cells after 24 hours at 37 °C and 5% CO2 atmosphere. Results of the assays and fluorescence imaging confirmed that the nanoparticles were successful in both selectively targeting and inducing apoptosis in 80% of the LNCaP cells within 24 hours without affecting the viability of the CHO cells. These results show the potential of using biodegradable polymers as a vehicle for receptor-specific drug delivery and a potential alternative for traditional systemic chemotherapy. Detailed experimental results will be discussed in the e-poster.

Keywords: chemotherapeutic drug, click chemistry, nanoparticle, prostat cancer

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Authors: Gul Afreen, Sreedevi Upadhyayula, Mahendra K. Sunkara

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One-dimensional (1D) nanostructures like nanowires, nanotubes, and nanorods find variety of practical application owing to their unique physico-chemical properties. In this work, TiO₂ nanowires were synthesized by direct oxidation of titanium particles in a unique microwave plasma jet reactor. The prepared TiO₂ nanowires manifested the flexible features, and were characterized by using X-ray diffraction, Brunauer-Emmett-Teller (BET) surface area analyzer, UV-Visible and FTIR spectrophotometers, Scanning electron microscope, and Transmission electron microscope. Further, the photodegradation efficiency of these nanowires were tested against toxic organic dye like methylene blue (MB) and the results were compared with the commercial TiO₂. It was found that TiO₂ nanowires exhibited superior photocatalytic performance (89%) as compared to commercial TiO₂ (75%) after 60 min of reaction. This is attributed to the lower recombination rate and increased interfacial charge transfer in TiO₂ nanowire. Pseudo-first order kinetic modelling performed with the experimental results revealed that the rate constant of photodegradation in case of TiO₂ nanowire was 1.3 times higher than that of commercial TiO₂. Superoxide radical (O₂˙⁻) was found to be the major contributor in the photodegradation mechanism. Based on the trapping experiments, a plausible mechanism of the photocatalytic reaction is discussed.

Keywords: heterogeneous catalysis, photodegradation, reactive oxygen species, TiO₂ nanowires

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Authors: Hua Chai, Qiangling Duan, Huiqi Cao, Mi Li, Jinhua Sun

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Nitrocellulose (NC), a kind of energetic material, has been widely used in the industrial and military fields. However, this material can also cause serious social disasters due to storage conditions. Thermal hazard of nitrocellulose (NC) was experimentally investigated using the CALVET heat flux calorimeter C80, and three kinds of storage conditions were considered in the experiments: (1) drying time, (2) moisture content, (3) cycles. The results showed that the heat flow curves of NC moved to the low-temperature direction firstly and then slightly moved back by increasing the drying hours. Moisture that was responsible for the appearance of small exothermic peaks was proven to be the unfavorable safety factor yet it could increase the onset temperature of the main peak to some extent. And cycles could both lower the onset temperature and the maximum heat flow but enlarged the peak temperature. Besides, relevant kinetic parameters such as the heat of reaction (ΔH) and the activation energy (Ea) were obtained and compared. It was found that all the three conditions could reduce the values of Ea and most of them produced larger reaction heat. In addition, the critical explosion temperature (Tb) of the NC samples were derived. It was clear that not only the drying time but also the cycles would increase the thermal hazard of the NC. Yet, the right amount of water helped to reduce the thermal hazard.

Keywords: C80, nitrocellulose, storage conditions, the critical explosion temperature, thermal hazard

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Authors: Kazunori Takai, Weng Kaiwei, Sadao Araki, Hideki Yamamoto

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HFC and PFC gases have been commonly and widely used as refrigerant of air conditioner and as etching agent of semiconductor manufacturing process, because of their higher heat of vaporization and chemical stability. On the other hand, HFCs and PFCs gases have the high global warming effect on the earth. Therefore, we have to be decomposed these gases emitted from chemical apparatus like as refrigerator. Until now, disposal of these gases were carried out by using combustion method like as Rotary kiln treatment mainly. However, this treatment needs extremely high temperature over 1000 °C. In the recent year, in order to reduce the energy consumption, a hydrolytic decomposition method using catalyst and plasma decomposition treatment have been attracted much attention as a new disposal treatment. However, the decomposition of fluorine-containing gases under the wet condition is not able to avoid the generation of hydrofluoric acid. Hydrofluoric acid is corrosive gas and it deteriorates catalysts in the decomposition process. Moreover, an additional process for the neutralization of hydrofluoric acid is also indispensable. In this study, the decomposition of C2F6 using zeolite and zeolite/CaO mixture as reactant was evaluated in the dry condition at 923 K. The effect of the chemical structure of zeolite on the decomposition reaction was confirmed by using H-Y, H-Beta, H-MOR and H-ZSM-5. The formation of CaF2 in zeolite/CaO mixtures after the decomposition reaction was confirmed by XRD measurements. The decomposition of C2F6 using zeolite as reactant showed the closely similar behaviors regardless the type of zeolite (MOR, Y, ZSM-5, Beta type). There was no difference of XRD patterns of each zeolite before and after reaction. On the other hand, the difference in the C2F6 decomposition for each zeolite/CaO mixtures was observed. These results suggested that the rate-determining process for the C2F6 decomposition on zeolite alone is the removal of fluorine from reactive site. In other words, the C2F6 decomposition for the zeolite/CaO improved compared with that for the zeolite alone by the removal of the fluorite from reactive site. HMOR/CaO showed 100% of the decomposition for 3.5 h and significantly improved from zeolite alone. On the other hand, Y type zeolite showed no improvement, that is, the almost same value of Y type zeolite alone. The descending order of C2F6 decomposition was MOR, ZSM-5, beta and Y type zeolite. This order is similar to the acid strength characterized by NH3-TPD. Hence, it is considered that the C-F bond cleavage is closely related to the acid strength.

Keywords: hexafluoroethane, zeolite, calcium oxide, decomposition

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Authors: Augustus K. Lebechi, Kenneth I. Ozoemena

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Rechargeable zinc-air batteries (RZABs) have been described as one of the most viable next-generation ‘beyond-the-lithium-ion’ battery technologies with great potential for renewable energy storage. It is safe, with a high specific energy density (1086 Wh/kg), environmentally benign, and low-cost, especially in resource-limited African countries. For widespread commercialization, the sluggish oxygen reaction kinetics pose a major challenge that impedes the reversibility of the system. Hence, there is a need for low-cost and highly active bifunctional electrocatalysts. Manganese oxide catalysts on carbon conducting additives remain the best couple for the realization of such low-cost RZABs. In this work, hausmannite Mn₃O₄ nanoparticles were synthesized through the annealing method from commercial electrolytic manganese dioxide (EMD), multi-walled carbon nanotubes (MWCNTs) were synthesized via the chemical vapor deposition (CVD) method and carbon nanofibers (CNFs) were synthesized via the electrospinning process with subsequent carbonization. Both Mn₃O₄ catalysts and the carbon conducting additives (MWCNT and CNF) were thoroughly characterized using X-ray powder diffraction spectroscopy (XRD), scanning electron microscopy (SEM), thermogravimetry analysis (TGA) and X-ray photoelectron spectroscopy (XPS). Composite electrocatalysts (Mn₃O₄/CNT and Mn₃O₄/CNF) were investigated for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) in an alkaline medium. Using the established electrocatalytic modalities for evaluating the electrocatalytic performance of materials (including double layer, electrochemical active surface area, roughness factor, specific current density, and catalytic stability), CNFs proved to be the most efficient conducting additive material for the Mn₃O₄ catalyst. From the DFT calculations, the higher performance of the CNFs over the MWCNTs is related to the ability of the CNFs to allow for a more favorable distribution of the d-electrons of the manganese (Mn) and enhanced synergistic effect with Mn₃O₄ for weaker adsorption energies of the oxygen intermediates (O*, OH* and OOH*). In a proof-of-concept, Mn₃O₄/CNF was investigated as the air cathode for rechargeable zinc-air battery (RZAB) in a micro-3D-printed cell configuration. The RZAB showed good performance in terms of open circuit voltage (1.77 V), maximum power density (177.5 mW cm-2), areal-discharge energy and cycling stability comparable to Pt/C (20 wt%) + IrO2. The findings here provide fresh physicochemical perspectives on the future design and utility of CNFs for developing manganese-based RZABs.

Keywords: bifunctional electrocatalyst, oxygen evolution reaction, oxygen reduction reactions, rechargeable zinc-air batteries.

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Authors: Fatiha Benghanem, Mokhtar Berarma, Saida Keraghel, Ali Ourari

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Corrosion is the result of the reaction between a material and its environment. Steel in concrete is protected from corrosion by a passive film promoted by concrete alkalinity. For the initiation of corrosion, this protective film must be destroyed and this can be mainly done in two ways: by the attack of chlorides on the steel or by carbonation of the cover concrete due the reaction with carbon dioxide, which causes reduction in the alkalinity of concrete. The literature reports several ways to decrease or to prevent reinforcement corrosion. Among them, the use of corrosion inhibitors has been an envisaged solution. Two approaches are generally used to evaluate the efficiency of inhibitors for concrete application; one uses simulated pore solution testing , and the other uses actual concrete or mortar specimens. Both methods are some times used in conjunction. The aim of this study is to investigate the use of 2,3-diaminopyridine as a corrosion inhibitors of steel in alkaline media which simulate the electrolyte in the concrete pores. The effectiveness of this compound as corrosion inhibitor was investigated by measuring the corrosion potentials, the polarization curves and the corrosion current densities of steel with and without chlorides. The study of corrosion inhibition by this compound led to the conclusion that he has low rates of inhibition in the absence of aggressive ions and high rates in their presence. This type of organic compounds are promoting for the protection of armatures in concrete.

Keywords: corrosion, inhibitors, mild steel, conjunction

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Authors: Victor Chinecherem Ejeke, Raphael Eze Nnam

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The main objective of this research is to produce biodiesel from waste vegetable oil using activated eggshell waste as solid catalysts. A transesterification reaction was performed for the conversion to biodiesel. Waste eggshells were calcined at 700°C, 800°C and 900°C for a time period of 3hrs for the preparation of the renewable catalyst. The calcined waste eggshell catalyst was characterized using X-Ray Florescence (XRF) Spectroscopy, which revealed CaO as the major constituent (90.86%); this was further confirmed by X-Ray Diffraction (XRD) and Fourier Transform Infrared (FTIR) analyses. The prepared catalyst was used for transesterification reaction and the effects of calcination temperature (700 to 900°C), Deep Eutectic Solvent DES loading (3 to 18 wt. %), Waste Egg Shell (WES) catalyst loading (6 to 14 wt. %) on the conversion to biodiesel were studied. The yield of biodiesel using a waste eggshell catalyst (91%) is comparable to conventional catalyst like sodium hydroxide with a yield of 80-90%. The maximum biodiesel production yield was obtained at a specific oil-to methanol molar ratio of 1:10, a temperature of 65°C and a catalyst loading of 14g-wt%. The biodiesel produced was characterized as being composed of methyl Tetradecanoate (C₁₄H₂₈O₂) 30.92% using the Gas Chromatographic (GC-MS) analysis. The fuel properties of the biodiesel (Flashpoint 138ᵒC) were comparable to commercial diesel, and hence it can be used in compression-ignition engines. The results indicated that the catalysts derived from waste eggshell had high potential to be used as biodiesel production catalysts in transesterification of waste vegetable oil with the advantage of reusability and also not requiring water washing steps.

Keywords: waste vegetable oil, catalyst , biodiesel , waste egg shell

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Authors: Anurak Khrueakham, Tassanee Chanphuthin

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Indigo is a well-known natural blue dye that is used hither to even though synthetic ones are commercially available. The removal of indigo from effluents is difficult due to its resistance towards biodegradation which causes an aquatic environment effect. Fenton process is a reaction between hydrogen peroxide H2O2 and Fe2+ to generate •OH (highly reactive oxidant (E◦= 2.8 V)). Additionally, •OH is non-selective oxidant which is capable of destroying wide range of organic pollutants in water and wastewater. The aims of this research were to investigate the effect of H2O2, Fe2+ and pH on indigo wastewater oxidation by Fenton process. A liter reactor was operated in all experiments. The batch reactor was prepared by filling 1 liter of indigo wastewater. The pH was adjusted to the desired value; then, FeSO4 at predetermined amount was added. Finally, H2O2 was immediately added to start the Fenton’s reaction. The Fenton oxidation of indigo wastewater was operated for 60 minutes. Residual H2O2 was analyzed using titanium oxalate method. The Fe2+ concentration was determined by phenanthroline method. COD was determined using closed-reflux titrimetric method to indicate the removal efficiency. The results showed that at pH 2 increasing the initial ferrous concentration from 0.1 mM to 1 mM enhanced the indigo removal from 36% to 59%. Fenton reaction was rapidly due to the high generation rate of •OH. The degradation of indigo increased with increasing pH up to pH 3. This can be explained that the scavenging effect of the •OH by H+ in the condition of low pH is severe to form an oxonium ion, resulting in decrease the production of •OH and lower the decolorization efficiency of indigo. Increasing the initial H2O2 concentration from 5 mM to 20 mM could enhance the decolorization. The COD removal was increased from 35% to 65% with increasing H2O2 concentration from 5 mM to 20 mM. The generations of •OH were promoted by the increase of initial H2O2 concentration. However, the higher concentration of H2O2 resulted in the reduction of COD removal efficiency. The initial ferrous concentrations were studied in the range of 0.05-15.0 mM. The results found that the COD removals increased with increasing ferrous concentrations. The COD removals were increased from 32% to 65% when increase the ferrous concentration from 0.5 mM to 10.0 mM. However, the COD removal did not significantly change at higher 10.0 mM. This is because •OH yielding was lower level of oxidation, therefore, the COD removals were not improved. According to the studies, the Fenton’s reagents were important factors for COD removal by Fenton process. The optimum condition for COD removal of indigo dye wastewater was 10.0 mM of ferrous, 20 mM of H2O2 and at pH 3.

Keywords: indigo dye, fenton oxidation, wastewater treatment, advanced oxidation processes

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Authors: Manasi Roy, Raju Mondal

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During last two decades the synthesis and design of MOFs or novel coordination polymers (CPs) has flourished as an emerging area of research due to their role as functional materials. Accordingly, ten new cobalt-based MOFs have been synthesized using a simple bispyrazole ligand, 4,4′-methylene-bispyrazole (H2MBP), and isophthalic acid (H2IPA) and its four 5-substituted derivatives R-H2IPA (R = COOH, OH, tBu, NH2). The major aim of this study was to validate the mutual influence of temperature and substitutions on the final structural self-assembly. Five different isophthalic acid derivatives were used to study the influence of substituents while each reaction was carried out at two different temperatures to assess the temperature effect. A clear correlation was observed between the reaction temperature and the coordination number of the cobalt atoms which consequently changes the self assembly pattern. Another fact that the periodical change in coordination number did bring about some systematic changes in the structural network via secondary building unit selectivity. With the presence of a tunable cavity inside the network, and unsaturated metal centers, MOFs show highly encouraging photocatalytic degradation of toxic dye with a potential application in waste water purification. Another fascinating aspect of this work is the construction of magnetic coordination polymers with the occurrence of a not-so-common MCE behavior of cobalt-based MOF.

Keywords: MOFs, temperature effect, MCE, dye degradation

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Authors: A. M. Iordache, S. M. Iordache, V. Barna, M. Elisa, I. C. Vasiliu, C. R. Stefan, I. Chilibon, I. Stamatin, S. Caramizoiu, C. E. A. Grigorescu

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The general objective of the presentation is the development of an e-tongue like sensor based on modified screen printed electrode (SPE) structures with a receptor part made of porphyrins/metalloporphyrins chemically bound to graphene (the sensitive assembly) to act as antennas and “capture” the histamine molecules. Using a single, ultra-sensitive electrochemical sensor, we measured the concentration of histamine, a compound which is strongly connected to the level of freshness in foods (the caution level of histamine is 50 ppm, whereas the maximum accepted levels range from 200 ppm to 500 ppm). Our approach for the chemical immobilization of the porphyrins onto the surface of the graphenes was via substitution reaction: a solution of graphene in SOCl2 was heated to 800C for 6 hours. Upon cooling, the metallo-porphyrins were added and ultrasonicated for 4 hours. The solution was then allowed to cool to room temperature and then centrifuged in order to separate the deposit. The sensitive assembly was drop casted onto the carbon SPE and cyclic voltammetry was performed in the presence of histamine. The reaction is quasi-reversible and the sensor showed an oxidation potential for histamine at 600 mV. The results indicate a linear dependence of concentration of histamine as function of intensity. The results are reproducible; however the chemical stability of the sensitive assembly is low.

Keywords: histamine, cyclic voltammetry, metallo-porphyrin, food freshness

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Authors: Rehin Sulay, Anandhu Krishna, Jintumol Mathew, Vibin Ipe Thomas

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N-Nitrosodimethyl amine, the simplest member of the N-Nitrosoamine family, is a carcinogenic and mutagenic agent that has gained considerable research interest owing to its toxic nature. Ozonation of industrially important hydrazines such as unsymmetrical dimethylhydrazine (UDMH) or monomethylhydrazine (MMH) has been associated with NDMA formation and accumulation in the environment. UDMH/MMH - ozonation also leads to several other transformation products such as acetaldehyde dimethyl hydrazone (ADMH), tetramethyl tetra azene (TMT), diazomethane, methyl diazene, etc, which can be either precursors or competitors for NDMA formation.In this work, we explored the formation mechanism of ADMH and TMT from UDMH-ozonation and their further oxidation to NDMA using the second-order Moller Plesset perturbation theory employing the 6-311G(d) basis set. We have also investigated how MMH selectively forms methyl diazene and diazomethane under normal conditions and NDMA in the presence of excess ozone. Our calculations indicate that the reactions proceed via an initial H abstraction from the hydrazine –NH2 group followed by the oxidation of the generated N-radical species. The formation of ADMH from the UDMH-ozone reaction involves an acetaldehyde intermediate, which then reacts with a second UDMH molecule to generate ADMH. The preferable attack of ozone molecule on N=C bond of ADMH generates DMAN intermediate, which subsequently undergoes oxidation to form NDMA. Unlike other transformation products, TMT formation occurs via the dimerization of DMAN. Though there exist a N=N bonds in the TMT, which are preferable attacking sites for ozone, experimental studies show the lower yields of NDMA formation, which corroborates with the high activation barrier required for the process(42kcal/mol).Overall, our calculated results agree well with the experimental observations and rate constants. Computational calculations bring insights into the electronic nature and kinetics of the elementary reactions of this pathway, enabled by computed energies of structures that are not possible to access experimentally.

Keywords: reaction mechanism, ozonation, substituted hydrazine, transition state

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Authors: Harminder Kaur, Manpreet Kaur, Akanksha Kapila, Reenu

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Schiff base with general formula H₂L was derived from condensation of o-vanillin and 3-nitro-o-phenylenediamine. This Schiff base was used for the synthesis of organotin(IV) complexes with general formula R₂SnL [R=Phenyl or n-octyl] using equimolar quantities. Elemental analysis UV-Vis, FTIR, and multinuclear spectroscopic techniques (¹H, ¹³C, and ¹¹⁹Sn) NMR were carried out for the characterization of the synthesized complexes. These complexes were coloured and soluble in polar solvents. Computational studies have been performed to obtain the details of the geometry and electronic structures of ligand as well as complexes. Geometry of the ligands and complexes have been optimized at the level of Density Functional Theory with B3LYP/6-311G (d,p) and B3LYP/MPW1PW91 respectively followed by vibrational frequency analysis using Gaussian 09. Observed ¹¹⁹Sn NMR chemical shifts of one of the synthesized complexes showed tetrahedral geometry around Tin atom which is also confirmed by DFT. HOMO-LUMO energy distribution was calculated. FTIR, ¹HNMR and ¹³CNMR spectra were also obtained theoretically using DFT. Further IRC calculations were employed to determine the transition state for the reaction and to get the theoretical information about the reaction pathway. Moreover, molecular docking studies can be explored to ensure the anticancer activity of the newly synthesized organotin(IV) complexes.

Keywords: DFT, molecular docking, organotin(IV) complexes, o-vanillin, 3-nitro-o-phenylenediamine

Procedia PDF Downloads 159