Search results for: Homo sapiens
98 The Importance of Prehistoric Art: Exploring the Homo sapien as a Pioneer
Authors: Soumaya Gharssallah Falhi, Houda Kohli Kallel
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This article explores the emergence of prehistoric art within the Homo Sapiens species, highlighting their innovative and pioneering characteristics. It investigates the cultural, artistic, and technological advancements that define this era, aiming to understand the importance of prehistoric art in illuminating the nature of early Homo Sapiens as cultural pioneers. The study employs a qualitative approach, analyzing the connection between prehistoric art and tribal cultures to gain insights into ancient societies. By examining various theories and perspectives on art creation during this period, the research underscores the transformative impact of artistic expression on societal development. Findings reveal that prehistoric art played a significant role in portraying Homo Sapiens as innovative beings, showcasing advancements in cultural, artistic, and technological domains. It emphasizes the enduring legacy of ancient art forms in shaping modern societal norms and values. Through data gathered from archaeological findings, literary sources, and expert opinions, the study contributes to the theoretical understanding of prehistoric art as a reflection of early human societies' mindset and way of life. Overall, this research highlights the pivotal role of prehistoric art in cultural evolution and emphasizes its relevance in contemporary understandings of human creativity and progress.Keywords: Homo sapiens, prehistoric art, cave art, the old stone age (paleolithic era)
Procedia PDF Downloads 5097 Religion: The Human Entropy
Authors: Abul Kayum Zarzis Alam
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Death is not a terminal; it is just a junction. From Agamas to Vedas, from Buddhism to Judaism, all the major scriptures and religions of the world always do converge to this hypothesis of death. Death is the ultimate catastrophe of life and it is the genesis of every religion on this Earth. Several hundred thousand years ago, the Homo Sapiens in Paleolithic age introduced the notion of religion on this Earth in its most primitive form just to escape from death and natural catastrophes through their belief in supernatural things which created the sense of superstition among the Homo Sapiens which has only increased over time. This sense of superstition and belief in supernatural things are building blocks of religion. Religion is like entropy, a degree of disorder. Entropy for an irreversible system like our own Universe always increases. Same is happening to our human civilization where the disorder had been increasing over time. The degree of this disorder of human civilization is religion divides and conquers over the human civilization of Earth. Religion is the human entropy which had been governing and will govern us. Just like entropy, religion is also an essential intrinsic property of the system which makes the system evolved. We have to optimize this ambivalence of the human entropy to make our civilization an inclusive and sustainable one.Keywords: death, earth, entropy, Homo sapiens, religion and human entropy
Procedia PDF Downloads 18196 Cancer Stem Cell-Associated Serum Proteins Obtained by Maldi TOF/TOF Mass Spectrometry in Women with Triple-Negative Breast Cancer
Authors: Javier Enciso-Benavides, Fredy Fabian, Carlos Castaneda, Luis Alfaro, Alex Choque, Aparicio Aguilar, Javier Enciso
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Background: The use of biomarkers in breast cancer diagnosis, therapy, and prognosis has gained increasing interest. Cancer stem cells (CSCs) are a subpopulation of tumor cells that can drive tumor initiation and may cause relapse. Therefore, due to the importance of diagnosis, therapy, and prognosis, several biomarkers that characterize CSCs have been identified; however, in treatment-naïve triple-negative breast tumors, there is an urgent need to identify new biomarkers and therapeutic targets. According to this, the aim of this study was to identify serum proteins associated with cancer stem cells and pluripotency in women with triple-negative breast tumors in order to subsequently identify a biomarker for this type of breast tumor. Material and Methods: Whole blood samples from 12 women with histopathologically diagnosed triple-negative breast tumors were used after obtaining informed consent from the patient. Blood serum was obtained by conventional procedure and frozen at -80ºC. Identification of cancer stem cell-associated proteins was performed by matrix-assisted laser desorption/ionisation-assisted laser desorption/ionisation mass spectrometry (MALDI-TOF MS), protein analysis was obtained using the AB Sciex TOF/TOF™ 5800 system (AB Sciex, USA). Sequences not aligned by ProteinPilot™ software were analyzed by Protein BLAST. Results: The following proteins related to pluripotency and cancer stem cells were identified by MALDI TOF/TOF mass spectrometry: A-chain, Serpin A12 [Homo sapiens], AIEBP [Homo sapiens], Alpha-one antitrypsin, AT {internal fragment} [human, partial peptide, 20 aa] [Homo sapiens], collagen alpha 1 chain precursor variant [Homo sapiens], retinoblastoma-associated protein variant [Homo sapiens], insulin receptor, CRA_c isoform [Homo sapiens], Hydroxyisourate hydrolase [Streptomyces scopuliridis], MUCIN-6 [Macaca mulatta], Alpha-actinin-3 [Chrysochloris asiatica], Polyprotein M, CRA_d isoform, partial [Homo sapiens], Transcription factor SOX-12 [Homo sapiens]. Recommendations: The serum proteins identified in this study should be investigated in the exosome of triple-negative breast cancer stem cells and in the blood serum of women without breast cancer. Subsequently, proteins found only in the blood serum of women with triple-negative breast cancer should be identified in situ in triple-negative breast cancer tissue in order to identify a biomarker to study the evolution of this type of cancer, or that could be a therapeutic target. Conclusions: Eleven cancer stem cell-related serum proteins were identified in 12 women with triple-negative breast cancer, of which MUCIN-6, retinoblastoma-associated protein variant, transcription factor SOX-12, and collagen alpha 1 chain are the most representative and have not been studied so far in this type of breast tumor. Acknowledgement: This work was supported by Proyecto CONCYTEC–Banco Mundial “Mejoramiento y Ampliacion de los Servicios del Sistema Nacional de Ciencia Tecnología e Innovacion Tecnologica” 8682-PE (104-2018-FONDECYT-BM-IADT-AV).Keywords: triple-negative breast cancer, MALDI TOF/TOF MS, serum proteins, cancer stem cells
Procedia PDF Downloads 21595 Understanding Embryology in Promoting Peace Leadership: A Document Review
Authors: Vasudev Das
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The specific problem is that many leaders of the 21st century do not understand that the extermination of embryos wreaks havoc on peace leadership. The purpose of the document review is to understand embryology in facilitating peace leadership. Extermination of human embryos generates a requital wave of violence which later falls on human society in the form of disturbances, considering that violence breeds further violence as a consequentiality. The study results reveal that a deep understanding of embryology facilitates peace leadership, given that minimizing embryo extermination enhances non-violence in the global village. Neo-Newtonians subscribe to the idea that every action has an equal and opposite reaction. The US Federal Government recognizes the embryo or fetus as a member of Homo sapiens. The social change implications of this study are that understanding human embryology promotes peace leadership, considering that the consequentiality of embryo extermination can serve as a deterrent for violence on embryos.Keywords: consequentiality, Homo sapiens, neo-Newtonians, violence
Procedia PDF Downloads 13694 The Phylogenetic Investigation of Candidate Genes Related to Type II Diabetes in Man and Other Species
Authors: Srijoni Banerjee
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Sequences of some of the candidate genes (e.g., CPE, CDKAL1, GCKR, HSD11B1, IGF2BP2, IRS1, LPIN1, PKLR, TNF, PPARG) implicated in some of the complex disease, e.g. Type II diabetes in man has been compared with other species to investigate phylogenetic affinity. Based on mRNA sequence of these genes of 7 to 8 species, using bioinformatics tools Mega 5, Bioedit, Clustal W, distance matrix was obtained. Phylogenetic trees were obtained by NJ and UPGMA clustering methods. The results of the phylogenetic analyses show that of the species compared: Xenopus l., Danio r., Macaca m., Homo sapiens s., Rattus n., Mus m. and Gallus g., Bos taurus, both NJ and UPGMA clustering show close affinity between clustering of Homo sapiens s. (Man) with Rattus n. (Rat), Mus m. species for the candidate genes, except in case of Lipin1 gene. The results support the functional similarity of these genes in physiological and biochemical process involving man and mouse/rat. Therefore, in understanding the complex etiology and treatment of the complex disease mouse/rate model is the best laboratory choice for experimentation.Keywords: phylogeny, candidate gene of type-2 diabetes, CPE, CDKAL1, GCKR, HSD11B1, IGF2BP2, IRS1, LPIN1, PKLR, TNF, PPARG
Procedia PDF Downloads 32193 Fuzzy Data, Random Drift, and a Theoretical Model for the Sequential Emergence of Religious Capacity in Genus Homo
Authors: Margaret Boone Rappaport, Christopher J. Corbally
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The ancient ape ancestral population from which living great ape and human species evolved had demographic features affecting their evolution. The population was large, had great genetic variability, and natural selection was effective at honing adaptations. The emerging populations of chimpanzees and humans were affected more by founder effects and genetic drift because they were smaller. Natural selection did not disappear, but it was not as strong. Consequences of the 'population crash' and the human effective population size are introduced briefly. The history of the ancient apes is written in the genomes of living humans and great apes. The expansion of the brain began before the human line emerged. Coalescence times for some genes are very old – up to several million years, long before Homo sapiens. The mismatch between gene trees and species trees highlights the anthropoid speciation processes, and gives the human genome history a fuzzy, probabilistic quality. However, it suggests traits that might form a foundation for capacities emerging later. A theoretical model is presented in which the genomes of early ape populations provide the substructure for the emergence of religious capacity later on the human line. The model does not search for religion, but its foundations. It suggests a course by which an evolutionary line that began with prosimians eventually produced a human species with biologically based religious capacity. The model of the sequential emergence of religious capacity relies on cognitive science, neuroscience, paleoneurology, primate field studies, cognitive archaeology, genomics, and population genetics. And, it emphasizes five trait types: (1) Documented, positive selection of sensory capabilities on the human line may have favored survival, but also eventually enriched human religious experience. (2) The bonobo model suggests a possible down-regulation of aggression and increase in tolerance while feeding, as well as paedomorphism – but, in a human species that remains cognitively sharp (unlike the bonobo). The two species emerged from the same ancient ape population, so it is logical to search for shared traits. (3) An up-regulation of emotional sensitivity and compassion seems to have occurred on the human line. This finds support in modern genetic studies. (4) The authors’ published model of morality's emergence in Homo erectus encompasses a cognitively based, decision-making capacity that was hypothetically overtaken, in part, by religious capacity. Together, they produced a strong, variable, biocultural capability to support human sociability. (5) The full flowering of human religious capacity came with the parietal expansion and smaller face (klinorhynchy) found only in Homo sapiens. Details from paleoneurology suggest the stage was set for human theologies. Larger parietal lobes allowed humans to imagine inner spaces, processes, and beings, and, with the frontal lobe, led to the first theologies composed of structured and integrated theories of the relationships between humans and the supernatural. The model leads to the evolution of a small population of African hominins that was ready to emerge with religious capacity when the species Homo sapiens evolved two hundred thousand years ago. By 50-60,000 years ago, when human ancestors left Africa, they were fully enabled.Keywords: genetic drift, genomics, parietal expansion, religious capacity
Procedia PDF Downloads 34192 The Evolution of Man through Cranial and Dental Remains: A Literature Review
Authors: Rishana Bilimoria
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Darwin’s insightful anthropological theory on the evolution drove mankind’s understanding of our existence in the natural world. Scientists consider analysis of dental and craniofacial remains to be pivotal in uncovering facts about our evolutionary journey. The resilient mineral content of enamel and dentine allow cranial and dental remains to be preserved for millions of years, making it an excellent resource not only in anthropology but other fields of research including forensic dentistry. This literature review aims to chronologically approach each ancestral species, reviewing Australopithecus, Paranthropus, Homo Habilis, Homo Rudolfensis, Homo Erectus, Homo Neanderthalis, and finally Homo Sapiens. Studies included in the review assess the features of cranio-dental remains that are of evolutionary importance, such as microstructure, microwear, morphology, and jaw biomechanics. The article discusses the plethora of analysis techniques employed to study dental remains including carbon dating, dental topography, confocal imaging, DPI scanning and light microscopy, in addition to microwear study and analysis of features such as coronal and root morphology, mandibular corpus shape, craniofacial anatomy and microstructure. Furthermore, results from these studies provide insight into the diet, lifestyle and consequently, ecological surroundings of each species. We can correlate dental fossil evidence with wider theories on pivotal global events, to help us contextualize each species in space and time. Examples include dietary adaptation during the period of global cooling converting the landscape of Africa from forest to grassland. Global migration ‘out of Africa’ can be demonstrated by enamel thickness variation, cranial vault variation over time demonstrates accommodation to larger brain sizes, and dental wear patterns can place the commencement of lithic technology in history. Conclusions from this literature review show that dental evidence plays a major role in painting a phenotypic and all rounded picture of species of the Homo genus, in particular, analysis of coronal morphology through carbon dating and dental wear analysis. With regards to analysis technique, whilst studies require larger sample sizes, this could be unrealistic since there are limitations in ability to retrieve fossil data. We cannot deny the reliability of carbon dating; however, there is certainly scope for the use of more recent techniques, and further evidence of their success is required.Keywords: cranio-facial, dental remains, evolution, hominids
Procedia PDF Downloads 16591 Using of Bimolecular Fluorescence Complementation (BiFC) Assays to Study Homo and/ or Heterodimerization of Laminin Receptor 37 LRP/ 67 LR with Galectin-3
Authors: Fulwah Alqahtani, Jafar Mahdavi, Lee Weldon, Nick Holliday, Dlawer Ala'Aldeen
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There are two isoforms of laminin receptor; monomeric 37 kDa laminin receptor precursor (37 LRP) and mature 67 kDa laminin receptor (67 LR). The relationship between the 67 LR and its precursor 37 LRP is not completely understood, but previous observations have suggested that 37 LRP can undergo homo- and/or hetero- dimerization with Galectin-3 (Gal-3) to form mature 67 LR. Gal-3 is the only member of the chimera-type group of galectins, and has one C-terminal carbohydrate recognition domain (CRD) that is responsible for binding the ß-galactoside moieties of mono- or oligosaccharides on several host and microbial molecules. The aim of this work was to investigate homo- and hetero-dimerization among the 37 LRP and Gal-3 to form mature 67 LR in mammalian cells using bimolecular fluorescence complementation (BiFC).Keywords: 37 LRP, 67 LR, Gal-3, BiFC
Procedia PDF Downloads 50690 Occipital Squama Convexity and Neurocranial Covariation in Extant Homo sapiens
Authors: Miranda E. Karban
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A distinctive pattern of occipital squama convexity, known as the occipital bun or chignon, has traditionally been considered a derived Neandertal trait. However, some early modern and extant Homo sapiens share similar occipital bone morphology, showing pronounced internal and external occipital squama curvature and paralambdoidal flattening. It has been posited that these morphological patterns are homologous in the two groups, but this claim remains disputed. Many developmental hypotheses have been proposed, including assertions that the chignon represents a developmental response to a long and narrow cranial vault, a narrow or flexed basicranium, or a prognathic face. These claims, however, remain to be metrically quantified in a large subadult sample, and little is known about the feature’s developmental, functional, or evolutionary significance. This study assesses patterns of chignon development and covariation in a comparative sample of extant human growth study cephalograms. Cephalograms from a total of 549 European-derived North American subjects (286 male, 263 female) were scored on a 5-stage ranking system of chignon prominence. Occipital squama shape was found to exist along a continuum, with 34 subjects (6.19%) possessing defined chignons, and 54 subjects (9.84%) possessing very little occipital squama convexity. From this larger sample, those subjects represented by a complete radiographic series were selected for metric analysis. Measurements were collected from lateral and posteroanterior (PA) cephalograms of 26 subjects (16 male, 10 female), each represented at 3 longitudinal age groups. Age group 1 (range: 3.0-6.0 years) includes subjects during a period of rapid brain growth. Age group 2 (range: 8.0-9.5 years) includes subjects during a stage in which brain growth has largely ceased, but cranial and facial development continues. Age group 3 (range: 15.9-20.4 years) includes subjects at their adult stage. A total of 16 landmarks and 153 sliding semi-landmarks were digitized at each age point, and geometric morphometric analyses, including relative warps analysis and two-block partial least squares analysis, were conducted to study covariation patterns between midsagittal occipital bone shape and other aspects of craniofacial morphology. A convex occipital squama was found to covary significantly with a low, elongated neurocranial vault, and this pattern was found to exist from the youngest age group. Other tested patterns of covariation, including cranial and basicranial breadth, basicranial angle, midcoronal cranial vault shape, and facial prognathism, were not found to be significant at any age group. These results suggest that the chignon, at least in this sample, should not be considered an independent feature, but rather the result of developmental interactions relating to neurocranial elongation. While more work must be done to quantify chignon morphology in fossil subadults, this study finds no evidence to disprove the developmental homology of the feature in modern humans and Neandertals.Keywords: chignon, craniofacial covariation, human cranial development, longitudinal growth study, occipital bun
Procedia PDF Downloads 20189 Targeting Peptide Based Therapeutics: Integrated Computational and Experimental Studies of Autophagic Regulation in Host-Parasite Interaction
Authors: Vrushali Guhe, Shailza Singh
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Cutaneous leishmaniasis is neglected tropical disease present worldwide caused by the protozoan parasite Leishmania major, the therapeutic armamentarium for leishmaniasis are showing several limitations as drugs are showing toxic effects with increasing resistance by a parasite. Thus identification of novel therapeutic targets is of paramount importance. Previous studies have shown that autophagy, a cellular process, can either facilitate infection or aid in the elimination of the parasite, depending on the specific parasite species and host background in leishmaniasis. In the present study, our objective was to target the essential autophagy protein ATG8, which plays a crucial role in the survival, infection dynamics, and differentiation of the Leishmania parasite. ATG8 in Leishmania major and its homologue, LC3, in Homo sapiens, act as autophagic markers. Present study manifested the crucial role of ATG8 protein as a potential target for combating Leishmania major infection. Through bioinformatics analysis, we identified non-conserved motifs within the ATG8 protein of Leishmania major, which are not present in LC3 of Homo sapiens. Against these two non-conserved motifs, we generated a peptide library of 60 peptides on the basis of physicochemical properties. These peptides underwent a filtering process based on various parameters, including feasibility of synthesis and purification, compatibility with Selective Reaction Monitoring (SRM)/Multiple reaction monitoring (MRM), hydrophobicity, hydropathy index, average molecular weight (Mw average), monoisotopic molecular weight (Mw monoisotopic), theoretical isoelectric point (pI), and half-life. Further filtering criterion shortlisted three peptides by using molecular docking and molecular dynamics simulations. The direct interaction between ATG8 and the shortlisted peptides was confirmed through Surface Plasmon Resonance (SPR) experiments. Notably, these peptides exhibited the remarkable ability to penetrate the parasite membrane and exert profound effects on Leishmania major. The treatment with these peptides significantly impacted parasite survival, leading to alterations in the cell cycle and morphology. Furthermore, the peptides were found to modulate autophagosome formation, particularly under starved conditions, suggesting their involvement in disrupting the regulation of autophagy within Leishmania major. In vitro, studies demonstrated that the selected peptides effectively reduced the parasite load within infected host cells. Encouragingly, these findings were corroborated by in vivo experiments, which showed a reduction in parasite burden upon peptide administration. Additionally, the peptides were observed to affect the levels of LC3II within host cells. In conclusion, our findings highlight the efficacy of these novel peptides in targeting Leishmania major’s ATG8 and disrupting parasite survival. These results provide valuable insights into the development of innovative therapeutic strategies against leishmaniasis via targeting autophagy protein ATG8 of Leishmania major.Keywords: ATG8, leishmaniasis, surface plasmon resonance, MD simulation, molecular docking, peptide designing, therapeutics
Procedia PDF Downloads 8288 Expression of ACSS2 Genes in Peripheral Blood Mononuclear Cells of Patients with Alzheimer’s Disease
Authors: Ali Bayram, Burak Uz, Remzi Yiğiter
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The impairment of lipid metabolism in the central nervous system has been suggested as a critical factor of Alzheimer’s disease (AD) pathogenesis. Homo sapiens acyl-coenyme A synthetase short-chain family member 2 (ACSS2) gene encodes the enzyme acetyl-Coenzyme A synthetase (AMP forming; AceCS) providing acetyl-coenzyme A (Ac-CoA) for various physiological processes, such as cholesterol and fatty acid synthesis, as well as the citric acid cycle. We investigated ACSS2, transcript variant 1 (ACSS2*1), mRNA levels in the peripheral blood mononuclear cells (PBMC) of patients with AD and compared them with the controls. The study group comprised 50 patients with the diagnosis of AD who have applied to Gaziantep University Faculty of Medicine, and Department of Neurology. 49 healthy individuals without any neurodegenerative disease are included as controls. ACSS2 mRNA expression in PBMC of AD/control patients was 0.495 (95% confidence interval: 0.410-0.598), p= .000000001902). Further studies are needed to better clarify this association.Keywords: Alzheimer’s disease, ACSS2 Genes, mRNA expression, RT-PCR
Procedia PDF Downloads 39287 mRNA Expression of NFKB1 with Parkinson's Disease
Authors: Ali Bayram, Burak Uz, Remzi Yiğiter
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The aim of the present study was to investigate the expression levels of homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1, transcript variant 1 (NFKB1*1) mRNA in the peripheral blood of patients with Parkinson to elucidate the role in the pathogenesis of Parkinson disease (PD). The study group comprised 50 patients with the diagnosis of PD who have applied to Gaziantep University Faculty of Medicine, and Department of Neurology. 50 healthy individuals without any neuro degenerative disease are included as controls. Ribonucleic acid (RNA) was obtained from blood samples of patient and control groups. Complementary deoxyribonucleic acid (cDNA) was obtained from RNA samples using reverse transcription polymerase chain reaction (RT-PCR) technique. The gene expression of NFKB1*1 in patient/control groups were observed to decrease significantly, and the differences between groups with the Mann-Whitney method within 95% confidence interval (p<0.05) were analyzed. This salient finding provide a clue for our hypothesis that reduced activity of NFKB1*1 gene might play a role, at least partly, in the pathophysiology of PD.Keywords: Parkinson’s Disease, NFKB1, mRNA expression, RT-PCR
Procedia PDF Downloads 50286 The Spectroscopic, Molecular Structure and Electrostatic Potential, Polarizability Hyperpolarizability, and Homo–Lumo Analysis of Monomeric and Dimeric Structures of 2-Chloro-N-(2 Methylphenyl) Benzamide
Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui
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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.Keywords: DFT, HOMO, LUMO, NLO
Procedia PDF Downloads 33985 DFT Theoretical Investigation for Evaluating Global Scalar Properties and Validating with Quantum Chemical Based COSMO-RS Theory for Dissolution of Bituminous and Anthracite Coal in Ionic Liquid
Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty
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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction
Procedia PDF Downloads 30484 Representation of Agamben's Concept of 'Homo Sacer': Interpretative Analysis in Turkish TV Series Based on Turkey's 1980 Military Coup
Authors: Oyku Yenen
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The notion of biopolitics, as studied by such intellectuals as Foucault, Agamben, and Negri, is an important guide for comprehending the current understanding of politics. While Foucault evaluates biopolitics as a survival policy, Giorgio Agamben, German legist, identifies the theory with death. Agamben claims the fact we can all considered to be homo sacer who are abandoned by the law, left in the field of exception, and whose killing does not require punishment. Agamben defines the person who is tried by the public for committing a crime but is not allowed to be sacrificed and whose killing is not considered a crime, as 'homo sacer'. This study analyzes how the concept of 'homo sacer' is made visible in TV series such as Çemberimde Gül Oya (Cagan Irmak, 2005-2005), Hatırla Sevgili (Ummu Burhan, 2006-2008), Bu Kalp Seni Unutur Mu? (Aydin Bulut, 2009-1010) all of which portray the period Turkey's 1980 military coup, within the framework of Agamben's thoughts and notions about biopolitics. When the main plots of these abovementioned TV series, which constitute the universe of this study, are scrutinized closely, they lay out the understanding of politics that has existed throughout history and prevails today. Although there is a large number of TV series on the coup of 1980, these three series are the only main productions that specifically focused on the event itself. Our final analysis will reveal that the concepts of homo sacer, bare life, exception, camp have been embodied in different ways in these three series. In these three series, which all deal with similar subjects using differing perspectives, the dominant understanding of politics is clearly conveyed to the audience. In all three series, the reigning power always decides on the exceptions, those who will live, those who will die, and those who will be ignored by law. Such characters as Mehmet, Sinan, Yıldız, Deniz, Defne, all of which we come across in these series, are on trial as a criminals of thought and are subjected to various forms of torture while isolated in an area where they are virtually deprived of law. Their citizenship rights are revoked. All of them are left alone with their bare lives (zoe).Keywords: bare life, biopolitics, homo sacer, sovereign power, state of exception
Procedia PDF Downloads 13183 Understanding the Impact of Li- bis(trifluoromethanesulfonyl)imide Doping on Spiro-OMeTAD Properties and Perovskite Solar Cell Performance
Authors: Martin C. Eze, Gao Min
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Lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI) dopant is beneficial in improving the properties of 2,2′,7,7′-Tetrakis (N, N-di-p-methoxyphenylamino)-9,9′-spiro-bifluorene (Spiro-OMETAD) transport layer used in perovskite solar cells (PSCs). Properties such as electrical conductivity, band energy mismatch, and refractive index of Spiro-OMETAD layers are believed to play key roles in PSCs performance but only the dependence of electrical conductivity on Li-TFSI doping has been extensively studied. In this work, the effect of Li-TFSI doping level on highest occupied molecular orbital (HOMO) energy, electrical conductivity, and refractive index of Spiro-OMETAD film and PSC performance was demonstrated. The Spiro-OMETAD films were spin-coated at 4000 rpm for 30 seconds from solutions containing 73.4 mM of Spiro-OMeTAD, 23.6 mM of 4-tert-butylpyridine, 7.6 mM of tris(2-(1H-pyrazol-1-yl)-4-tert-butylpyridine) cobalt(III) tri[bis(trifluoromethane) sulfonimide] (FK209) dopant and Li-TFSI dopant varying from 37 to 62 mM in 1 ml of chlorobenzene. From ultraviolet photoelectron spectroscopy (UPS), ellipsometry, and 4-probe studies, the results show that films deposition from Spiro-OMETAD solution doped with 40 mM of Li-TFSI shows the highest electrical conductivity of 6.35×10-6 S/cm, the refractive index of 1.87 at 632.32 nm, HOMO energy of -5.22 eV and the lowest HOMO energy mismatch of 0.21 eV compared to HOMO energy of perovskite layer. The PSCs fabricated show the best power conversion efficiency, open-circuit voltage, and fill factor of 17.10 %, 1.1 V, and 70.12%, respectively, for devices based on Spiro-OMETAD solution doped with 40 mM of Li-TFSI. This study demonstrates that the optimum Spiro-OMETAD/ Li-TFSI doping ratio of 1.84 is the optimum doping level for Spiro-OMETAD layer preparation.Keywords: electrical conductivity, homo energy mismatch, lithium bis(trifluoromethanesulfonyl)imide, power conversion efficiency, refractive index
Procedia PDF Downloads 12682 An In-Depth Definition of the 24 Levels of Consciousness and Its Relationship to Buddhism and Artificial Intelligence
Authors: James V. Luisi
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Understanding consciousness requires a synthesis of ideas from multiple disciplines, including obvious ones like psychology, biology, evolution, neurology, and neuroscience, as well as less obvious ones like protozoology, botany, entomology, carcinology, herpetology, mammalogy, and computer sciences. Furthermore, to incorporate the necessary backdrop, it is best presented in a theme of Eastern philosophy, specifically leveraging the teachings of Buddhism for its relevance to early thought on consciousness. These ideas are presented as a multi-level framework that illustrates the various aspects of consciousness within a tapestry of foundational and dependent building blocks as to how living organisms evolved to understand elements of their reality sufficiently to survive, and in the case of Homo sapiens, eventually move beyond meeting the basic needs of survival, but to also achieve survival of the species beyond the eventual fate of our planet. This is not a complete system of thought, but just a framework of consciousness gathering some of the key elements regarding the evolution of consciousness and the advent of free will, and presenting them in a unique way that encourages readers to continue the dialog and thought process as an experience to enjoy long after reading the last page. Readers are encouraged to think for themselves about the issues raised herein and to question every facet presented, as much further exploration is needed. Needless to say, this subject will remain a rapidly evolving one for quite some time to come, and it is probably in the interests of everyone to at least consider attaining both an ability and willingness to participate in the dialog.Keywords: consciousness, sentience, intelligence, artificial intelligence, Buddhism
Procedia PDF Downloads 10981 Cytotoxic Effect of Neem Seed Extract (Azadirachta indica) in Comparison with Artificial Insecticide Novastar on Haemocytes (THC and DHC) of Musca domestica
Authors: Muhammad Zaheer Awan, Adnan Qadir, Zeeshan Anjum
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Housefly, Musca domestica Linnaeus is ubiquitous and hazardous for Homo sapiens and livestock in sundry venerations. Musca domestica cart 100 different pathogens, such as typhoid, salmonella, bacillary dysentery, tuberculosis, anthrax and parasitic worms. The flies in rural areas usually carry more pathogens. Houseflies feed on liquid or semi-liquid substances besides solid materials which are softened by saliva. Neem botanically known as Azadirachta indica belongs to the family Meliaceae and is an indigenous tree to Pakistan. The neem tree is also one such tree which has been revered by the Pakistanis and Kashmiris for its medicinal properties. Present study showed neem seed extract has potentially toxic ability that affect Total Haemocyte Count (THC) and Differential Haemocytes Count (DHC) in insect’s blood cells, of the housefly. A significant variation in haemolymph density was observed just after application, 30 minutes and 60 minutes post treatment in term of THC and DHC in comparison with novastar. The study strappingly acclaim use of neem seed extract as insecticide as compare to artificial insecticides.Keywords: neem, Azadirachta indica, Musca domestica, differential haemocyte count (DHC), total haemocytes count (DHC), novastar
Procedia PDF Downloads 20580 Molecular Electrostatic Potential in Z-3N(2-Ethoxyphenyl), 2-N'(2-Ethoxyphenyl) Imino Thiazolidin-4-one Molecule by Ab Initio and DFT Methods
Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui
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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.Keywords: DFT, ab initio, HOMO-LUMO, organic compounds
Procedia PDF Downloads 53679 An Acyclic Zincgermylene: Rapid H₂ Activation
Authors: Martin Juckel
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Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably.Keywords: activation of dihydrogen gas, narrow HOMO-LUMO gap, first germanium(II)-zinc bond, inorganic Grignard reagent
Procedia PDF Downloads 18278 Thermodynamic Study of Homo-Pairs in Molten Cd-Me, (Me=Ga,in) Binary Systems
Authors: Yisau Adelaja Odusote, Olakanmi Felix Akinto
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The associative tendency between like atoms in molten Cd-Ga and Cd-In alloy systems has been studied by using the Quasi-Chemical Approximation Model (QCAM). The concentration dependence of the microscopic functions (the concentration-concentration fluctuations in the long-wavelength limits, Scc(0), the chemical short-range order (CSRO) parameter α1 as well as the chemical diffusion) and the mixing properties as the free energy of mixing, GM, enthalpy of mixing and entropy of mixing of the two molten alloys have been determined. Thermodynamic properties of both systems deviate positively from Raoult's law, while the systems are characterized by positive interaction energy. The role of atomic size ratio on the alloying properties was discussed.Keywords: homo-pairs, interchange energy, enthalpy, entropy, Cd-Ga, Cd-In
Procedia PDF Downloads 43777 An Ab Initio Molecular Orbital Theory and Density Functional Theory Study of Fluorous 1,3-Dion Compounds
Authors: S. Ghammamy, M. Mirzaabdollahiha
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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
Procedia PDF Downloads 39076 Carbon Based Classification of Aquaporin Proteins: A New Proposal
Authors: Parul Johri, Mala Trivedi
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Major Intrinsic proteins (MIPs), actively involved in the passive transport of small polar molecules across the membranes of almost all living organisms. MIPs that specifically transport water molecules are named aquaporins (AQPs). The permeability of membranes is actively controlled by the regulation of the amount of different MIPs present but also in some cases by phosphorylation and dephosphorylation of the channel. Based on sequence similarity, MIPs have been classified into many categories. All of the proteins are made up of the 20 amino acids, the only difference is there in their orientations. Again all the 20 amino acids are made up of the basic five elements namely: carbon, hydrogen, oxygen, sulphur and nitrogen. These elements are responsible for giving the amino acids the properties of hydrophilicity/hydrophobicity which play an important role in protein interactions. The hydrophobic amino acids characteristically have greater number of carbon atoms as carbon is the main element which contributes to hydrophobic interactions in proteins. It is observed that the carbon level of proteins in different species is different. In the present work, we have taken a sample set of 150 aquaporins proteins from Uniprot database and a dynamic programming code was written to calculate the carbon percentage for each sequence. This carbon percentage was further used to barcode the aqauporins of animals and plants. The protein taken from Oryza sativa, Zea mays and Arabidopsis thaliana preferred to have carbon percentage of 31.8 to 35, whereas on the other hand sequences taken from Mus musculus, Saccharomyces cerevisiae, Homo sapiens, Bos Taurus, and Rattus norvegicus preferred to have carbon percentage of 31 to 33.7. This clearly demarks the carbon range in the aquaporin proteins from plant and animal origin. Hence the atom level analysis of protein sequences can provide us with better results as compared to the residue level comparison.Keywords: aquaporins, carbon, dynamic prgramming, MIPs
Procedia PDF Downloads 36975 Sider Bee Honey: Antitumor Effect in Some Experimental Tumor Cell Lines
Authors: Aliaa M. Issa, Mahmoud N. ElRouby, Sahar A. S. Ahmad, Mahmoud M. El-Merzabani
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Sider honey is a type of honey produced by bees feeding on the nectar of Sider tree, Ziziphus spina-christi (L) Desf . Honey is an effective agent for preventing, inhibiting and treating the growth of human and animal cancer cell lines in vitro and in vivo. The aim of the present study was to evaluate the impact of different dilutions from crude Sider honey and different duration times of exposure on the growth of six tumor cell lines (human cervical cancer cell line, HeLa; human hepatocellular carcinoma cell line, HepG-2; human larynx carcinoma cell line, Hep-2; brain tumor cell line, U251) as well as one animal cancerous cell line (Ehrlich ascites carcinoma cells line, EAC) and one normal cell line, Homo sapiens, human, (WISH) CCL-25. Different concentrations and treatment durations with Sider honey were tested on the growth of several cancer cell lines types. Histopathological changes in the tumor masses, animal survival, apoptosis and necrosis of the used cancer cell lines (using flow cytometry) were evaluated. Sider honey was administers either to the tumor mass itself by intratumoral injection or via drinking water. One-way ANOVA test was used for the analysis of (the means + standard error) of the optical density obtained from the Elisa reader and flow cytometry. The study revealed that different concentrations of Sider honey affected the growth patterns of all the studied cancer cell lines as well as their histopathological changes, and it depended on the cell line nature and the concentration of honey used. It is obvious that the relative animal survival percentage (bearing Ehrlich ascites carcinoma, EAC cells) was proportionally increased with the increase in the used honey concentrations. The study of apoptosis and necrosis using the flow cytometry technique emphasized the viability results. In conclusion, Sider honey was effective as antitumor agent, in the used concentrations.Keywords: antitumor, honey, sider, tumor cell lines
Procedia PDF Downloads 53774 Synthesis, Characterization, and Evaluation of New Series of Oil Sorbers Based on Maleate Esters
Authors: Nora A. Hamad, Ayman M. Atta, Adel A. H. Abdel-Rahman
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Two malice anhydride esters were prepared using long chain aliphatic alcohols (C8H17OH and C12H25OH, 1:1 mole ratio). Three series of crosslinked homo and copolymers of maleate esters with octadecyl acrylate and acrylic acid were prepared respectively through suspension copolymerization. The monomers were mixed with 0.02 Wt% of BP initiator, PVA 1% (170 ml for each 100g of monomers) and different weight ratios of DVB crosslinked (1% and 4%) in cyclohexane. The prepared crosslinked homo and copolymers were characterized by SEM, TGA and FTIR spectroscopic analyses. The prepared polymers were coated onto poly (ethylene terephethalate) nonwoven fiber (NWPET). The effect of copolymerization feed composition, crosslinker wt% and reaction media or solvent on swelling properties of crosslinked polymers were studied through the oil absorption tests in toluene and 10% of diluted crude oil with toluene.Keywords: acrylic acid, crosslinked copolymers, maleate ester, poly(ethylene terephethalate) nonwoven fiber (NWPET), oil absorbency, octadecyl acrylat
Procedia PDF Downloads 39273 Study of Land Use Changes around an Archaeological Site Using Satellite Imagery Analysis: A Case Study of Hathnora, Madhya Pradesh, India
Authors: Pranita Shivankar, Arun Suryawanshi, Prabodhachandra Deshmukh, S. V. C. Kameswara Rao
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Many undesirable significant changes in landscapes and the regions in the vicinity of historically important structures occur as impacts due to anthropogenic activities over a period of time. A better understanding of such influences using recently developed satellite remote sensing techniques helps in planning the strategies for minimizing the negative impacts on the existing environment. In 1982, a fossilized hominid skull cap was discovered at a site located along the northern bank of the east-west flowing river Narmada in the village Hathnora. Close to the same site, the presence of Late Acheulian and Middle Palaeolithic tools have been discovered in the immediately overlying pebbly gravel, suggesting that the ‘Narmada skull’ may be from the Middle Pleistocene age. The reviews of recently carried out research studies relevant to hominid remains all over the world from Late Acheulian and Middle Palaeolithic sites suggest succession and contemporaneity of cultures there, enhancing the importance of Hathnora as a rare precious site. In this context, the maximum likelihood classification using digital interpretation techniques was carried out for this study area using the satellite imagery from Landsat ETM+ for the year 2006 and Landsat TM (OLI and TIRS) for the year 2016. The overall accuracy of Land Use Land Cover (LULC) classification of 2016 imagery was around 77.27% based on ground truth data. The significant reduction in the main river course and agricultural activities and increase in the built-up area observed in remote sensing data analysis are undoubtedly the outcome of human encroachments in the vicinity of the eminent heritage site.Keywords: cultural succession, digital interpretation, Hathnora, Homo Sapiens, Late Acheulian, Middle Palaeolithic
Procedia PDF Downloads 17272 DFT Study of Half Sandwich of Vanadium (IV) Cyclopentadienyl Complexes
Authors: Salem El-Tohami Ashoor
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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO
Procedia PDF Downloads 41071 Spectroscopic, Molecular Structure and Electrostatic Potential, Polarizability, Hyperpolarizability, and HOMO–LUMO Analysis of Monomeric and Dimeric Structures of N-(2-Methylphenyl)-2-Nitrobenzenesulfonamide
Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui
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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide
Procedia PDF Downloads 54970 Topological Analysis of Hydrogen Bonds in Pyruvic Acid-Water Mixtures
Authors: Ferid Hammami
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The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO
Procedia PDF Downloads 21469 The Spectroscopic, Molecular Structure and Electrostatic Potential, Polarizability, Hyperpolarizability, and HOMO–LUMO Analysis of Monomeric and Dimeric Structures of N-(2-Methylphenyl)-2-Nitrobenzenesulfonamide
Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui
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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability
Procedia PDF Downloads 325