分子ABEEM电荷分布的图形表示

Graphical Representation of Molecular Charge Distribution in ABEEM Model

利用M atlab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(ABEEMσ-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.

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 method, 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.