BOND LENGTHS, REACTIVITIES, AND AROMATICITIES OF BENZENOID HYDROCARBONS BASED ON THE VALENCE-BOND CALCULATIONS

被引：35

作者：

LI, SH ^{[1
]}

JIANG, YS ^{[1
]}

机构：

[1] NANJING UNIV, CTR ADV STUDIES SCI & TECHNOL MICROSTRUCT, DEPT CHEM, NANJING 210093, PEOPLES R CHINA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1995年 / 117卷 / 32期

关键词：

D O I：

10.1021/ja00137a013

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：8401 / 8406

页数：6

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