AM1 treatment of cyclacene tubes

被引：11

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 / 490卷

关键词：

nanotubes; cyclacenes; cryptoannulenic effect; AM1; calculations; cyclacene tubes;

D O I：

10.1016/S0166-1280(99)00087-1

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：

Semiempirical molecular orbital calculations at the level of AM1 type were performed on the nanotubes generated from the Huckel type cyclacenes. It has been found that the cryptoannulenic effect exhibited by the parent cyclacenes tends to disappear as the tube length increases. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：55 / 60

页数：6

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