Structural and electronic properties of borazine cyclacenes

被引：11

作者：

Erkoç, S ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 540卷

关键词：

borazine; cyclacenes; AM1; method;

D O I：

10.1016/S0166-1280(00)00735-1

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：

The structural and electronic properties of borazine cyclacenes (BNn) have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that as the number of borazine rings increases in the arenoid belt the structures become more exothermic. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：153 / 156

页数：4

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