Valence Topological Charge-Transfer Indices for Dipole Moments

Molecules

关键词: Dipole moment;    molecular charge distribution;    valence topological charge-transfer index;    transdermal drug delivery;    phenyl alcohol;   

DOI  :  10.3390/80100169

来源: mdpi

【 摘 要 】

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 corresponding G_k–J_k and – pairs is observed. This diminishes the risk of 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.

【 授权许可】

Unknown   
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