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期刊论文

Bond Lengths, Reactivities, and Aromaticities of Benzenoid Hydrocarbons Based on the Valence Bond Calculations

江元生Shuhua Li and Yuansheng Jiang*

J. Am. Chem. SOC. 1995, 117, 8401-8406,-0001,():

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摘要/描述

The Lanczos method is employed to solve the valence bond model exactly for n-electronic systems of benzenoid hydrocarbons. The exact valence bond ground-state wave functions have been obtained for benzenoid hydrocarbons of up to 20 n 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.

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