Conformational and configurational properties of nine-membered cyclic diketenimines

被引：1

作者：

Yavari, I ^{[1
]}

Tahmassebi, D ^{[1
]}

Nourmohammadian, F ^{[1
]}

机构：

[1] Tarbiat Modarres Univ, Dept Chem, Tehran, Iran

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 492卷

关键词：

cyclic ketenimines; AM1; calculations; stereochemistry; conformational analysis; molecular modeling;

D O I：

10.1016/S0166-1280(99)00165-7

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：

An investigation employing the AM1 semiempirical SCF MO method to calculate the structure optimization, conformational and configurational interconversion pathways for two diastereoisomeric forms of 3,5-, 1,7- and 1,5-diazacyclonona-1,2,5,6-tetraene (1-3) has been undertaken. The (+/-)-diastereoisomers of 1-3 are calculated to be 17.8, 13.7 and 10.6 kJ mol(-1) more stable than the meso- (or meso-like) isomers, respectively. Configurational interconversion between the two diastereoisomers of 1-3 can take place by nitrogen atom inversion and require 96.2, 74.7 and 104.6 kJ mol(-1), respectively. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：209 / 215

页数：7

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