Mono, B, N, Si, or Ge substituted cyclacenes.: A theoretical study

被引：6

作者：

Türker, L ^{[1
]}

Gümüs, S ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 679卷 / 03期

关键词：

cyclacenes; boron; nitrogen; silicon; germanium; AM1; calculations;

D O I：

10.1016/j.theochem.2004.03.023

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：

AM1 type semi-empirical (RHF) calculations are used for investigation of the structural and electronic properties of boron, nitrogen, silicon and germanium embedded cyclacenes. All structures are found to be stable but endothermic. While nitrogen substitution has stabilizing effect on the parent cyclacene, boron, silicon or germanium destabilize the parent structure. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：143 / 147

页数：5

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