分子ABEEM电荷分布的图形表示

高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (8): 1600.

分子ABEEM电荷分布的图形表示

杨忠志^1,2, 李洋², 宫利东¹, 赵东霞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:2008-05-16 出版日期:2009-08-10 发布日期:2009-08-10
通讯作者: 杨忠志, 男, 博士, 教授, 博士生导师, 主要从事理论与计算化学研究. E-mail: zzyang@lnnu.edu.cn
基金资助:
国家自然科学基金(批准号： 20633050, 20703022)资助.

Graphical Representation of Molecular Charge Distribution in ABEEM Model

YANG Zhong-Zhi^1,2*, LI Yang², GONG Li-Dong¹, ZHAO Dong-Xia¹

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

Received:2008-05-16 Online:2009-08-10 Published:2009-08-10
Contact: YANG Zhong-Zhi. E-mail: zzyang@lnnu.edu.cn
Supported by:
国家自然科学基金(批准号： 20633050, 20703022)资助.

摘要/Abstract

摘要：

利用Matlab软件编写程序, 将基于密度泛函理论和电负性均衡原理发展的原子-键电负性均衡方法σ-π模型(ABEEM σ-π)计算的电荷分布, 特别是键电荷和孤对电子的电荷分布, 用图形表现出来, 对分子的电荷分布给出直观形象的认识, 并以腺嘌呤、腺嘌呤脱氧核苷酸以及丙烯与氯化氢的马氏亲电加成反应为例, 进行应用说明.

关键词: 电荷分布; 原子-键电负性均衡方法; 图形表示; Matlab软件

Abstract:

The charge distribution calculated by the Atom-bond electronegativity equalization method σ-π model(ABEEM σ-π) which is based on the density functional theory and electronegativity equalization me-thod, especially the charge distribution of bond charge and lone-pair electron, is programmed for graphical representation with the Matlab software. This can provide a clear and vivid knowledge for molecular charge distribution. The adenine, deoxyadensine monophosphate, and the Markov electrophilic addition reaction of propylene and HCl, are taken as examples to show the graphical representations of the charge distributions.

Key words: Charge distribution; Atom-bond electronegativity equalization method(ABEEM); Graphical representation; Matlab software

TrendMD:

杨忠志, 李洋, 宫利东, 赵东霞. 分子ABEEM电荷分布的图形表示. 高等学校化学学报, 2009, 30(8): 1600.

YANG Zhong-Zhi*, LI Yang, GONG Li-Dong, ZHAO Dong-Xia. Graphical Representation of Molecular Charge Distribution in ABEEM Model. Chem. J. Chinese Universities, 2009, 30(8): 1600.

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