AM1 treatment of some (nH2+mC)@C60 systems

被引：1

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 | 2004年 / 680卷 / 1-3期

关键词：

fullerenes; C-60; endohedral substitution; carbon; hydrogen;

D O I：

10.1016/j.theochem.2004.03.035

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：

Some (nH(2) + MC)@C-60 systems (2H(2) + 4C)@C-60, (3H(2) + 4C)@C-60 and (H-2 + 5C)@C-60, are considered for AM1 (RHF) type semiempirical quantum chemical treatment. They were found to be stable and endothermic. In the case of (2H(2) + 4C)@C-60 and (H-2 + 5C)@C-60 systems, one of the hydrogen molecules possess elongated sigma-bonding indicative of some sort of homolytic dissociation. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：165 / 168

页数：4

共 8 条

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