Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms

Luca Baumer, Giordano Sala, Guido Sello ∗
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引用次数: 8

Abstract

The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to structures containing charged atoms is considered. A search for the atoms involved in the initial distribution of the charge is afforded extending a method previously described. Bond orders are changed according to the existence of canonical forms. The problem of backdonating atoms is analyzed and discussed and a possible solution is presented. The method is tested through calculation on several molecules and results are discussed. This program is included on disk in this issue.

有机结构中原子上的残余电荷:含有带电原子和回供原子的分子
提出了一种以前描述的评价有机结构中原子电荷的方法的扩展。考虑了在含带电原子结构中的应用。对与电荷初始分布有关的原子的搜索是对前面描述的方法的扩展。键序根据规范形式的存在而改变。对原子回供问题进行了分析和讨论,并提出了一种可能的解决方案。通过对几个分子的计算对该方法进行了验证,并对结果进行了讨论。这个程序包含在这个问题的磁盘上。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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