Molecular Electrostatic Potential (MEP)
Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory
... mapping molecular electrostatic potential surface (MEP) on the electron density isosurface helps in assessing information regarding the size, shape, charge density distribution and sites of chemical ...
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Efficient Evaluation of Molecular Electrostatic Potential in Large Systems
... of molecular electrostatic potential is ...the potential as a sum of atomic ...the electrostatic potential from the quantities calculated in the first step, and its cost depends ...
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Tuning of Molecular Electrostatic Potential Enables Efficient Charge Transport in Crystalline Azaacenes: A Computational Study
... between molecular structure, molecular packing and charge mobility in these materials remains poorly ...on molecular properties, molecular packing and charge mobility of crystalline ...
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Crystal structure, DFT and MEP study of (E) 2 [(2 hydroxy 5 methoxybenzylidene)amino]benzonitrile
... Molecular electrostatic potential (MEP) surface analysis is a technique of mapping electrostatic potential onto the iso- electron density surface, providing information about 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
... 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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Spectral Characterization and Vibrational Assignments of Ethyl 4-(3-(2,3-Dihydrobenzofuran-5-Carboxamido)Phenyl)-6-Methyl-2-Oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxylate by ab Initio Density Functional Method
... optimized molecular structure, FT-IR, FT- Raman freaquencies and NMR chemical shift values were analyze dusing experimental and theoretical ...frontier molecular orbital energies (HOMO and LUMO), ...
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Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group
... a molecular electrostatic potential map (MEP) has been analyzed for predicting the reactive ...chemical potential and electrophilicity index) were discussed ...
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Application of Hartree Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR
... and molecular systems that occurred from the calculation of wave functions accurate for many diatomic and polyatomic molecules, us- ing Self Consistent Field method ...of molecular modeling, a collec- tive ...
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Structure, characterization and DFT studies of 1,2- Dichloro- 4-fluoro-5-Nitrobenzene S. Seshadri , M. Padmavathy
... investigating molecular electrostatic potential (MEP) surface are plotted over the optimized electronic structures of DFNB using density functional B3LYP method with 6-31+G(d,p) basis ...the ...
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Vibrational, Structural and Electronic properties of 6 methyl nicotinic acid by Density Functional Theory
... and electrostatic potential mapped on iso-density surface known as molecular electrostatic potential (MEP) surface, for 6-methylnicotinic acid are shown in Figure 3 and Figure 4 ...
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Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile
... its molecular structure was characterized by means of FT-IR and X-ray diffraction meth- ...and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated ...
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Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one
... A novel pyrazole-β-ketoenol compound has been syn- thesized, it has been characterized by NMR and IR techniques and its XRD single crystal structure was determined. Density functional calculations are used to evaluate ...
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Structural Properties Study and Spectroscopic (FT-IR and UV-Vis) Profiling of the Novel Antagonist LY2157299 as a Transforming Growth Factor-β (TGF-β) Receptor I Kinase Inhibitor by Quantum-mechanical (QM) and Molecular Docking Techniques
... and molecular docking ...frontier molecular orbitals (HOMO and LUMO) energies showed the compound under study is more reactive, non-toxic and biologically ...the molecular electrostatic ...
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Structural and quantum chemical studies on aryl sulfonyl piperazine derivatives
... optimized molecular structure and electronic features of aryl sulfonyl piperazine derivatives 1-4 have been investigated theoretically using Gaussian 09 software package and DFT/B3LYP method with 6-31G (d,p) basis ...
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Vibrational Analysis And Molecular Docking Studies Of (S) 5-Methoxy-2-[(4-Methoxy-3, 5-Dimethylpyridin-2-Yl)Methylsulfinyl]-3H-Benzoimidazole
... of potential energy distribution ...The molecular electrostatic potential (MEP) and other molecular properties were calculated and ...The Molecular docking studies were made to ...
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Vibrational spectral investigations of the FT-IR and FT-Raman spectra and DFT study on 2, 3-pyarazine dicarboxamide
... Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution ...
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Quantum Computational, Experimental Vibrational Spectroscopic and Molecular Docking Investigation of 4-Oxo-4H-Chromone-3-Carboxaldehyde
... the molecular electrostatic potential, the possible sites of nucleophilic attacks in the molecule are identified as sites where an oxygen atom is ...pharmaceutical molecular properties such as ...
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Nano particles @ Calix arenas via aqueous solution
... and electrostatic potential-derived charge were also calculated using the Merz-Kollman-Singh chelp or chelpG the charge calculation methods based on molecular electrostatic potential ...
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A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY
... of potential energy distribution. The frontier orbitals and molecular electrostatic potential surface study has also been employed to understand the active sites of title ...the ...
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Crystal structure and Hirshfeld surface analysis of (Z) 6 [(2 hydroxy 5 nitroanilino)methylidene] 4 methylcyclohexa 2,4 dien 1 one
... the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing ...
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