FRONTIER MOLECULAR ORBITALS
FRONTIER MOLECULAR, NATURAL BOND ORBITAL, UV VIS SPECTRAL STUDY, SOLVENT INFLUENCE ON GEOMETRIC PARAMETERS, VIBRATIONAL FREQUENCIES AND SOLVATION ENERGIES OF 8 HYDROXYQUINOLINE
... ABSTRACT: N-heterocyclic compounds have extensive biological and pharmaceutical applications. 8-Hydroxyquinoline (8-HQ) also plays a significant role in many fields of life. The excellent biological significance of the ...
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Molecular Structure, NMR, FMO, MEP and NBO Analysis of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations
... analysis, frontier molecular orbitals (FMO), detail of quantum molecular descriptors, molecular electrostatic potential (MEP), natural charge and NBO analysis of the title compound were ...
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Synthesis, Crystal Structure, DFT studies, Docking Studies and Fluorescent Properties of 2-(Adamantan-1-yl)-2 H-isoindole-1-carbonitrile
... the frontier molecular orbitals and atomic net charges, perform docking experiments to elucidate the potential biological binding interactions and further explore its fluorescent ...
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Theoretical Studies of Vibrational Spectral modes and HOMO, LUMO Studies of Some Synthetic Organic Compounds
... here frontier molecular orbitals (FMO) energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment of some pyridine derivatives supported ...
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Efficient conducting channels formed by the ð ð stacking in single [2,2]paracyclophane molecules
... In this work, we have investigated the electronic transport properties of [2,2]-, [3,3]- and [4,4]-paracyclophanes attached to gold and platinum electrodes. Due to the small inter-ring distance, the π -π interaction ...
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Crystal structure and DFT study of the zwitterionic form of 3 {(E) 1 [(4 ethoxyphenyl)iminiumyl]ethyl} 6 methyl 2 oxo 2H pyran 4 olate
... frontier molecular orbitals for the two possible tautomeric forms, the keto–amine (NH) and the phenol–imine (OH) forms of zwitterionic forms of Schiff bases, are plotted in ...higher molecular ...
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Theoretical and Experimental Investigations on Molecular Structure, IR, NMR Spectra and HOMO-LUMO Analysis of 4-Methoxy-N-(3-Phenylallylidene) Aniline
... occupied molecular orbitals and the lowest-lying unoccupied molecular orbitals are abbreviated as HOMO and LUMO, ...as frontier molecular orbitals ...
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Insight into the structural and spectral (IR and UV-Vis) properties of the salts of alkali (Li, Na and K) and alkaline earth (Be, Mg and Ca) metals with pertechnetate oxoanion (99mTcO4-) as the convenient water-soluble sources of the radioactive element technetium
... The frontier molecular orbitals (FMOs) calculations indicate that the sodium and beryllium salts of pertechnetate anion are more susceptible to react with electron-donating compounds and also, the ...
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Theoretical Study of the Chemical Reactivity of Five Schiff Bases Derived From Dapsone by the DFT Method
... compounds. Molecular geometries and electronic properties such as the energies of the frontier molecular orbitals (HOMO and LUMO), ionization potential (I), and ...
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Molecular Modeling of the antagonist compound esketamine and its molecular docking study with non-competitive N-methyl-D-aspartate (NMDA) receptors NR1, NR2A, NR2B and NR2D
... title molecular structure, the stability and reactivity properties of the said compound will be studied using frontier molecular orbitals (FMOs) ...using molecular virtual docker (MVD) ...
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Crystal structure and DFT calculations of 4,5 dichloropyridazin 3 (2H) one
... important orbitals in a molecule are the frontier molecular orbitals, called HOMO and LUMO ...the molecular chemical stability ...determine molecular electrical transport ...
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DFT study including NBO, NLO response and reactivity descriptor of bis and tris (1,3-dithiole) tetrathiafulvalene
... occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gaps were calculated to explain the frontier molecular orbitals and to predict the quantum ...
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Exploring molecular docking and electronic studies of [11C]LY2795050 as a novel antagonist tracer for positron emission tomography (PET) scan of the kappa (κ) and mu (µ) opioid receptors (KOR and MOR)
... by frontier molecular orbitals (FMOs) theory. The molecular orbitals calculations indicate that this molecule prefers to react only with powerful nucleophile ...
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Study of Molecular Orbitals of Ruthenium (II) Chloride Based on Molecular Mechanics
... 5p orbitals in the formation of molecular orbitals the values of coefficient of these orbitals have been added to see the total involvement in all the eleven ...nonbonding orbitals 4dz ...
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Crystal structure, DFT and MEP study of (E) 2 {[(3 chlorophenyl)imino]methyl} 6 methylphenol
... The structure of the title compound (I) is shown in Fig. 1. It crystallizes in the orthorhombic space group Pbca with eight molecules in the unit cell. The molecular structure has two planar rings. The whole ...
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Vibrational Analysis and Non Linear Optical Activity of 3-fluoro-4–methylbenzonitrile
... optimized molecular geometry, mulliken atomic charges, highest occupied molecular orbitals (HOMO) energy, lowest unoccupied molecular orbitals (LUMO) energy, polarizability and the ...
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Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α Cl, β Cl, γ Cl, δ Cl and ε Cl of RuCl2(4,6 Dimethyl Phenylazopyridine)2 as Potential Cancer Drugs: DFT and TD DFT Investigations
... the molecular structure. In addition, NBO also shows that the five d orbitals dege- nerated in metal alone are completely separated, since they have different energy in the ...d orbitals, the ...
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In Silico Evaluation of the Antioxidant Potential of
... of the molecular orbitals data with the antioxidant Potential (represented by the ΔG values). Correlations between molecular orbitals data and Δ G ’s values.[r] ...
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STUDY OF THE ELECTRONIC STRUCTURE AND CONFORMATIONAL ANALYSES ON ZWITTERIONS OF BENZYLPENICILLIN ENOL TAUTOMER BY AM1 METHOD
... its molecular structure having a lactam group with a heteroatom structure consisting of a four membered cyclic-amide with three carbon atoms and one nitrogen ...
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Photofading of Derivatives of Paraben (PHB) by AM1 and PM3 Methods: A Theoretical Study
... The AM1 and PM3 predictive methods allowing to predict electron proper- ties, geometric structure, total energy and formation heat of compounds from period 1 and 2 of the Periodic Table. They are Self-Consistent Fields ...
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