Presentation: P01013

Topological charge-transfer (CT) indices are applied to the calculation of the molecular dipole moment of phenyl alcohols and 4-alkylanilines. G_k and J_k CT and G_k^V and J_k^V valence CT indices are calculated up to the fifth order. The molecular dipole moment values, μ_vec and μ_vec^V, are computed with CT and valence CT indices. Linear-quadratic correlation models are obtained. CT indices improve the multivariable quadratic regression equations for the dipole moment. The variance decreases 97%. No superposition of G_k-J_k and G_k^V-J_k^V pairs is observed. This diminishes the risk of co-linearity. Conclusions follow. (1) Inclusion of the heteroatom in the π-electron system was beneficial for the description of the dipole moment, owing to either the role of the additional p orbitals or the role of steric factor. (2) The conjugated double bond in the alkyl chain of 3-phenyl-2-propen-1-ol and 4-(1'-propenyl)aniline lent to more rigid structures.

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