Valence Topological Charge-Transfer Indices for Dipole Moments 英文参考文献.docVIP

Molecules 2003, 8, 169-185 molecules ISSN 1420-3049 / Valence Topological Charge-Transfer Indices for Dipole Moments Francisco Torrens Institut Universitari de Ciència Molecular, Universitat de València, Dr. Moliner 50, E-46100 Burjassot (València), Spain. http://www.uv.es/~icmol. Tel. +34 963 543 182, Fax +34 963 543 156, E-mail Francisco.Torrens@uv.es Abstract: New valence topological charge-transfer indices are applied to the calculation of dipole moments. The algebraic and vector semisum charge-transfer indices are defined. The combination of the charge-transfer 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 moments of a homologous series of phenyl alcohols. Linear and non-linear correlation models are obtained. The new charge-transfer indices improve the multivariable non-linear regression equations for the dipole moment. When comparing with previous results, the variance decreases 92%. No superposition of the GkV – JkV pairs is observed. This diminishes the risk of and corresponding Gk–Jk co-linearity. Inclusion of the oxygen atom in the π-electron system is beneficial for the description of the dipole moment, owing to either the role of the additional p orbitals provided by the heteroatom or the role of steric factors in the π-electron conjugation. Linear and non-linear correlations between the fractal dimension and various descriptors point not only to a homogeneous molecular structure but also to the ability to predict and tailor drug properties. Keywords: Dipole moment, molecular charge distribution, valence topological charge- transfer index