PM3 treatment of monoazacyclacenes

被引：18
作者：
Türker, L [1 ]
机构：
[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 492卷
关键词：
monoazacyclacenes; azacyclacenes; cyclacenes; PM3; calculations; cryptoannulenic effect;
D O I：
10.1016/S0166-1280(99)00157-8
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：
Semi-empirical molecular orbital treatment at the level of PM3 type calculations was performed on the Huckel type monoazacyclacenes having nitrogen atom at the peri-position. The effect of nitrogen substitution is found to be stabilizing. Monoazacyclacenes, as their parent cyclacenes, exhibit the first order cryptoannulenic effect. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：159 / 163
页数：5
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