Molecular mechanics study of endohedral fullerene complexes with small molecules

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.