Special features of the steric and electronic structure of bis(3-imino-1-isoindolinylideneamino)-arylenes according to data of the AM1 method

被引：0

作者：

Islyaikin M.K. ^{[1
]}

Baranski A. ^{[2
]}

机构：

[1] Ivanovo State University of Chemical Technology

[2] Cracow Technical University

来源：

Chemistry of Heterocyclic Compounds | 2001年 / 37卷 / 08期

关键词：

AM1; calculations; Bis(3-imino-1-isoindolinylideneamino)arylenes; Internal rotation; Inversion of imino groups; Tautomerism;

D O I：

10.1023/A:1012731432731

中图分类号：

学科分类号：

摘要：

Using the semiempirical AM1 method stationary points have been found on the potential energy surfaces for the internal rotation of 1,3-bis(3-imino-1-isoindolinylideneamino)benzene and 2,6-bis(3-imino-1-isoindolinylideneamino)pyridine, and also for their tautomeric forms. Energy barriers for the in-plane inversion of the terminal imino groups and for the tautomeric conversions involving them have been determined. It was shown that the molecules of these compounds are structurally flexible.

引用

页码：960 / 967

页数：7

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