REPRESENTATION OF PI-SYSTEMS FOR EFFICIENT COMPUTER MANIPULATION

被引：10

作者：

GASTEIGER, J

机构：

[1] Institut fiir Organische Chemie, Technische Universität München

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1979年 / 19卷 / 02期

关键词：

D O I：

10.1021/ci60018a015

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A data structure has been developed which is particularly well suited for the representation of π systems. This representation is based on a separation of σ, π, and n electrons. All valence electrons in molecules and reactions can be accounted for, giving algebraic properties to this description. The representation is excellently amenable to computer manipulation, and programs based on it have been developed. It can also serve as an interface to valence bond or molecular orbital calculations. © 1979, American Chemical Society. All rights reserved.

引用

页码：111 / 115

页数：5

共 15 条

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