QUANTUM-CHEMICAL STUDY OF HEXAAZAPENTALENE AND ITS DIOXIDES

被引：2

作者：

REZCHIKOVA, KI

CHURAKOV, AM

SHLYAPOCHNIKOV, VA

TARTAKOVSKII, VA

机构：

[1] N. D. Zelinskii Institute of Organic Chemistry, Academy of Sciences of the USSR, Moscow

来源：

BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE | 1991年 / 40卷 / 08期

关键词：

D O I：

10.1007/BF01172263

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Hexaazapentalene and its dioxides were calculated by the MINDO/3 and MNDO methods with full optimization of the geometric parameters. It was shown that the antiaromatic structure with C2h and not D2h symmetry is more favorable. The D2h structure corresponds to the transition state of the automerization of the C2h structure. For hexaazapentalene 2,5-dioxide, on the other hand, the aromatic structure with D2h symmetry is more favorable. The possible dissociation paths of hexaazapentalene and its oxides are examined.

引用

页码：1615 / 1617

页数：3

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