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Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers
Institut Universitari de Ciència Molecular, Universitat de València, Dr. Moliner 50, E-46100 Burjassot, Spain
Received: 2 June 2004 / Accepted: 18 June 2004 / Published: 31 December 2004
Abstract: Valence topological charge-transfer (CT) indices are applied to the calculationof dipole moments. The algebraic and vector semisum CT indices are defined. Thecombination of CT indices allows the estimation of the dipole moments. The model isgeneralized for molecules with heteroatoms. The ability of the indices for the descriptionof the molecular charge distribution is established by comparing them with the dipolemoments of homologous series of percutaneous enhancers (phenyl alcohols and4-alkylanilines). Linear and quadratic correlation models are obtained. CT indicesimprove the multivariable quadratic regression equations for the dipole moment. Thevariance decreases 97% (4-alkylanilines). No superposition of the corresponding Gk–Jkand GkV–JkV pairs is observed in the fits, which diminishes the risk of co-linearity. Theinclusion of the heteroatom in the π-electron system is beneficial for the description ofthe dipole moment, owing to either the role of the additional p orbitals provided by theheteroatom or the role of steric factors in the π-electron conjugation. Inclusion of aconjugated double bond in the alkyl chain lends to more rigid structures with dipolemoment variations lower than1%.
Keywords: Transdermal drug delivery; percutaneous enhancer; charge distribution; dipole moment; valence topological charge-transfer index.
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Cite This Article
MDPI and ACS Style
Torrens, F. Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers. Molecules 2004, 9, 1222-1235.
Torrens F. Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers. Molecules. 2004; 9(12):1222-1235.
Torrens, Francisco. 2004. "Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers." Molecules 9, no. 12: 1222-1235.