Search results for "Valence topological charge-transfer index"

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Valence Topological Charge-Transfer Indices for Dipole Moments

2003

Valence topological charge-transfer (CT) indices are applied to the calculation of dipole moments. The dipole moments calculated by algebraic and vector semisums of the CT indices are defined. The combination of the CT indices allows the estimation of the dipole moments. The model is generalized for molecules with heteroatoms. The ability of the indices for the description of the molecular charge distribution is established by comparing them with the dipole moment of the valence-isoelectronic series of benzene and styrene. Two CT indices, μ v e c (vector semisum of vertex-pair dipole moments) and μ V v e c (valence μ v e c ) are proposed. μ v e c and μ V v e c are important for the predicti…

Protein ConformationHeteroatomPharmaceutical ScienceBiochemistryAnalytical ChemistryElectricityComputational chemistryDrug DiscoveryPhysicsvalence topological charge-transfer indexChemistryCharge densityGeneral Medicinemolecular charge distributionCondensed Matter Physicstransdermal drug deliveryChemistry (miscellaneous)Molecular MedicineAtomic physicsInformation SystemsSteric effectsBond dipole momentStatic ElectricityTransition dipole momentBiophysicsElectronsFractal dimensionMolecular physicsBiophysical PhenomenaArticleCatalysislcsh:QD241-441Inorganic Chemistrylcsh:Organic chemistryAtomic orbitalMoleculePhysical and Theoretical ChemistryMolecular BiologyStyreneTopological quantum numberDipole momentModels StatisticalValence (chemistry)Chemical polarityOrganic ChemistryBenzeneModels Theoreticalvalence topological chargetransfer indexElectric dipole momentDipolephenyl alcoholModels ChemicalMoment (physics)Electric dipole transitionMolecules
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Valence Topological Charge-Transfer Indices for Reflecting Polarity: Correction for Heteromolecules

2005

Valence topological charge-transfer (CT) indices are applied to the calculation of dipole moments mu. The mu calculated by algebraic and vector semisums of the CT indices are defined. The model is generalized for molecules with heteroatoms and corrected for sp(3)-heteromolecules. The ability of the indices for the description of the molecular charge distribution is established by comparing them with mu of the valence-isoelectronic series of cyclopentadiene, benzene and styrene. Two CT indices, mu(vec) (vector semisum of vertex-pair mu) and mu(vec)V (valence mu(vec)) are proposed. The mu(vec) behaviour is intermediate between mu(vec) and mu(experiment). The correction is produced in the corr…

Steric effectsHeteroatomBiophysicsPharmaceutical ScienceElectronsFluorescence PolarizationMolecular physicsArticleBiophysical PhenomenaAnalytical ChemistryValence topological charge-transfer indexElectronegativitylcsh:QD241-441Atomic orbitallcsh:Organic chemistryHeterocyclic CompoundsReference ValuesComputational chemistryDrug DiscoveryCharge distributionPhysical and Theoretical ChemistryTopological quantum numberDipole momentValence (chemistry)ChemistryOrganic ChemistryCharge densityBenzeneModels TheoreticalDipoleChemistry (miscellaneous)HeteroatomMolecular MedicineIsolelectroic seriesMolecules
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