应用分子形貌理论研究类SN2反应

高等学校化学学报

应用分子形貌理论研究类SN2反应

杨忠志1, 闵芳2, 赵东霞1, 宫利东1, 丁艳丽1

1. 辽宁师范大学化学化工学院, 2. 物理与电子技术学院, 大连 116029

收稿日期:2008-10-09 修回日期:1900-01-01 出版日期:2008-12-10 发布日期:2008-12-10
通讯作者: 杨忠志

Study of SN2-like Reactions in Terms of Molecular Face Theory

YANG Zhong-Zhi1*, MIN Fang2, ZHAO Dong-Xia1, GONG Li-Dong1, DING Yan-Li1

1. College of Chemistry and Chemical Engineering, 2. College of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, China

Received:2008-10-09 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: YANG Zhong-Zhi

摘要/Abstract

摘要： 应用分子形貌理论, 研究了类SN2反应过程中的沿着IRC路径上固定点的分子形貌的特征, 计算给出了形状和电子密度特征参数以及各键的Dpb值. 应用Matlab程序绘制了分子特征边界轮廓上的电子密度分布的三维图像, 即分子形貌像, 给出了这类反应的动态变化过程.

关键词: 分子形貌, 分子特征边界轮廓, 前沿电子密度, 分子中一个电子受到的作用势, 化学键的Dpb

Abstract: Using the molecular face theory, some features of the molecular faces at the stationary points of four SN2-like reactions and the Dpb values of some bonds along the IRC routes were calculated. Accordingly, using the Matlab software, the three-dimensional molecular faces, i.e., the electronic densities mapped on the molecular intrinsic characteristic contours, were depicted and analyzed. Then, the dynamic changing pictures of the molecular faces for the four SN2-like reactions are vividly shown.

Key words: Molecular face, Molecular intrinsic characteristic contour, Frontier electronic density, Potential acting on an electron within a molecular(PAEM), Dpb of chemical bond

中图分类号:

O641

TrendMD:

杨忠志, 闵芳, 赵东霞, 宫利东, 丁艳丽.

应用分子形貌理论研究类SN2反应

. 高等学校化学学报, doi: .

YANG Zhong-Zhi1*, MIN Fang2, ZHAO Dong-Xia1, GONG Li-Dong1, DING Yan-Li1. Study of SN2-like Reactions in Terms of Molecular Face Theory. Chem. J. Chinese Universities, doi: .