Molecular mechanics study of endohedral fullerene complexes with small molecules Original Research Article

Molecular mechanics calculations using CFF91, ESFF and CVFF force fields have been carried out for endohedral complexes of fullerenes C60, C70, C76 (of D2 and Td symmetry), C80 (of C2v, C2v′, D2, D3, D5d, D5h and Ih symmetry), C82 (of C2v, two isomers of C3v, three isomers of C2, and three isomers of Cs 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.