-
30浏览
-
0点赞
-
0收藏
-
0分享
-
93下载
-
0评论
-
引用
期刊论文
Bond Lengths, Reactivities, and Aromaticities of Benzenoid Hydrocarbons Based on the Valence Bond Calculations
J. Am. Chem. SOC. 1995, 117, 8401-8406,-0001,():
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.
【免责声明】以下全部内容由[江元生]上传于[2006年06月07日 22时42分26秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。
本学者其他成果
同领域成果