How many hydrogen molecules can be inserted into C60?: Comments on the paper 'AM1 treatment of endohedrally hydrogen doped fullerene, nH2@C60' by L.!Turker and S.!Erkoc [J. Mol. Struct. (Theochem) 638 (2003) 37-40]

被引：26

作者：

Dolgonos, G

机构：

[1] Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland

[2] Concordia Univ, Dept Chem & Biochem, Ctr Res Mol Modeling, Montreal, PQ H4B 1R6, Canada

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 732卷 / 1-3期

关键词：

endohedral complexes; hydrogen molecule; molecular mechanics; fullerenes; encapsulation;

D O I：

10.1016/j.theochem.2005.02.017

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 possibility of the formation of endohedral complexes between H-2 molecules and C-60 fullerene is discussed on the basis of general geometric considerations as well as the results of molecular mechanics calculations. The obtained results revealed that only one hydrogen molecule being incorporated inside the C-60 cage can form the stable complex in agreement with geometric considerations and recent experimental data. The reliability of semiempirical methods to study the problem of H-2 insertion into C-60 is also discussed. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：239 / 241

页数：3

共 19 条

[1] EVALUATION OF AM1 CALCULATED PROTON AFFINITIES AND DEPROTONATION ENTHALPIES [J].