IN-APPLICABILITY OF THE MINDO-3 METHOD TO THE CONFORMATIONAL-ANALYSIS OF CONJUGATED SYSTEMS

被引：16

作者：

DODZIUK, H

机构：

[1] Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw 42

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 55卷 / 01期

关键词：

D O I：

10.1016/0022-2860(79)80189-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In order to extend our theoretical conformational analysis of conjugated dienes, enals and enomes, the MINDO/3 method was applied to butadiene, acrolein, glyoxal, 2,3-butanedione and formaldazine. Although this method is claimed to be an efficient tool for solving diverse physicochemical problems, it yielded erroneous results concerning the conformational equilibrium and molecular geometry of simple conjugated systems for which reliable experimental data are available. © 1979.

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页码：107 / 111

页数：5

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