Early stages in the addition to C 60 to form C 60X n, X=H, F, Cl, Br, CH 3, C 4H 9

Abstract

The study of the early stages of addition to C 60 forming C 60X n has been extended to X=H, F, Cl, Br, CH 3, C 4H 9, using the AM1 Hamiltonian with the program mopac 6.0 and the density functional technique B3LYP/6-31G* with gaussian 98. For X=H, F, the density functional results show greater stability of structures based on addition to hex–hex edges than do the AM1 results. For X=Cl, Br, CH 3, addition can either be on hex–hex edges or across the para positions of C 6 rings for C 60X 2. A combination of hex–hex addition and para addition can occur for C 60X 4, C 60X 6 and C 60X 12. Isomers with only para addition are found for C 60X 4, C 60X 8, C 60X 18 and C 60X 24. For C 60Bu 2, there is greater separation of the tert-butyl groups.