A theoretical study on the simplest fullerene, C20 -: an AM1 treatment

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 | 2003年 / 625卷
关键词：
fullerenes; C-20; conjugative effects; AM1; calculations; stability;
D O I：
10.1016/S0166-1280(03)00015-0
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：
Within the constraints of AM1 (UHF) type semiempirical quantum chemical treatment, C-20 and its cationic and anionic forms were considered for their stabilities. The results revealed that C-20 has a greater tendency to act as electron acceptor than a donor. C-20(-) and C-20(-2) were found to be even more stable than C-20. (C) 2003 Elsevier Science B.V. All rights reserved.
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页码：169 / 171
页数：3
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