Molecular mechanics study of endohedral fullerene complexes with small molecules

被引：26

作者：

Dodziuk, H

Dolgonos, G

Lukin, O

机构：

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

[2] Polish Acad Sci, Inst Organ Chem, PL-01224 Warsaw, Poland

来源：

CARBON | 2001年 / 39卷 / 12期

关键词：

fullerene; modeling; molecular simulation;

D O I：

10.1016/S0008-6223(00)00323-7

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：

Molecular mechanics calculations using CFF91, ESFF and CVFF force fields have been carried out for endohedral complexes of fullerenes C-60, C-70, C-76 (of D-2 and T-d symmetry), C-80 (of C-2v, C-2v, D-2, D-3, D-5d, D-5h and I-h symmetry), C-82 (of C-2v, two isomers of C-3v, three isomers of C-2, and three isomers of C-s symmetry), with several hydrocarbons, ketones, amines and other small molecules. The results obtained depend on the force field applied. Nevertheless, they indicate that much bigger fullerenes are needed to obtain complexes of practical importance. (C) 2001 Elsevier Science Ltd. All rights reserved.

引用

页码：1907 / 1911

页数：5