Journal of the American Chemical Society, Vol.117, No.32, 8401-8406, 1995
Bond Lengths, Reactivities, and Aromaticities of Benzenoid Hydrocarbons Based on the Valence-Bond Calculations
The Lanczos method is employed to solve the valence bond model exactly for pi-electronic systems of benzenoid hydrocarbons. The exact valence bond ground-state wave functions have been obtained for benzenoid hydrocarbons of up to 20 pi centers. By defining a set of local indices which can be easily calculated from these wave functions, bond lengths, reactivity, and local aromaticity of these benzenoid hydrocarbons have been discussed in a systematic way. The results are in excellent agreement with the known experimental facts and related predictions from molecular orbital theory.
Keywords:GRAPH THEORETICAL APPROACH;WAVE-OPERATOR METHODS;RESONANCE ENERGIES;EFFECTIVE-HAMILTONIANS;PI SYSTEMS;CONJUGATION;SEXTET;MODEL