A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C60) molecule

The theoretical study of the interaction between CH2 and fullerene (C60) suggests the existence of an addition reaction mechanism; this feature is studied by applying an analysis of electronic properties. Several different effects are evident in this interaction as a consequence of the particular electronic transfer which occurs during the procedure. The addition or insertion of the methylene group results in a process, where the inclusion of CH2 into a fullerene bond produces the formation of several geometric deformations. A simulation of these procedures was carried out, taking advantage of the dynamic semi-classical Born-Oppenheimer approximation. Dynamic aspects were analyzed at different speeds, for the interaction between the CH2 group and the two bonds: CC (6, 6) and CC (6, 5) respectively on the fullerene (C60) rings. All calculations which involved electrons employed DFT as well as exchange and functional correlation. The results indicate a tendency for the CH2 fragment to attack the CC (6, 5) bond.