COMPUTER-ASSISTED ANALYSIS OF REACTIONS INVOLVING ORGANIC FREE-RADICALS AND DIRADICALS

被引：15
|
作者：
LAIRD, ER
JORGENSEN, WL
机构：
[1] Department of Chemistry, Purdue University, West Lafayette
来源：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1990年 / 30卷 / 04期
关键词：
D O I：
10.1021/ci00068a018
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Recent extensions to the CAMEO program include a mechanistic model for free radical chain reactions. The controlling algorithm treats all reactions as a series of fundamental radical processes, i.e., abstractions, additions, and fragmentations. Chain propagating steps are mimicked by automatic resubmission of selected intermediates. Refinements for integration of biradical processing are described. Several prominent examples that demonstrate the synthetic utility of free radical reactions and the success of the CAMEO program in predicting complex sequences are presented. © 1990, American Chemical Society. All rights reserved.
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页码：458 / 466
页数：9
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