Valence Topological Charge-Transfer Indices for Dipole Moments

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RESEARCH PRODUCT

Valence Topological Charge-Transfer Indices for Dipole Moments

subject

Protein Conformation Heteroatom Pharmaceutical Science Biochemistry Analytical Chemistry Electricity Computational chemistry Drug Discovery Physics valence topological charge-transfer index Chemistry Charge density General Medicine molecular charge distribution Condensed Matter Physics transdermal drug delivery Chemistry (miscellaneous)Molecular Medicine Atomic physics Information Systems Steric effects Bond dipole moment Static Electricity Transition dipole moment Biophysics Electrons Fractal dimension Molecular physics Biophysical Phenomena Article Catalysis lcsh:QD241-441 Inorganic Chemistry lcsh:Organic chemistry Atomic orbital Molecule Physical and Theoretical Chemistry Molecular Biology Styrene Topological quantum number Dipole moment Models Statistical Valence (chemistry)Chemical polarity Organic Chemistry Benzene Models Theoretical valence topological chargetransfer index Electric dipole moment Dipole phenyl alcohol Models Chemical Moment (physics)Electric dipole transition

description

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 prediction of μ e x p e r i m e n t , because (μ e x p e r i m e n t - μ v e c ) and (μ V v e c - μ e x p e r i m e n t ) always have the same sign. In general, the best results are obtained for the greatest group that can be studied. The inclusion of the heteroatom in the π-electron system is beneficial for the description of the dipole moment, owing to either the role of additional p and/or d orbitals provided by the heteroatom or the role of steric factors in the π-electron conjugation. The steric effect is almost constant along the studied series and the dominating effect is the electronic one. Inclusion of the heteroatom enhances the dipole moment, which, in turn, can improve the solubility of the molecule. Inclusion of the heteroatom enhances the dipole moment, which can improve the solubility of the molecule.

year	journal	country	edition	language
2003-01-31	Molecules

https://doi.org/10.3390/80100169