A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C-60) molecule

作者：Pedro Zaragoza Irineo; Vergara Jaime; Perez Manriquez Liliana; Salcedo Roberto^*

来源：Journal of Molecular Modeling, 2011, 17(5): 1035-1040.

DOI：10.1007/s00894-010-0798-1

• Addition reaction
• Density functional theory
• Fullerene
• Molecular dynamic

The theoretical study of the interaction between CH2 and fullerene (C-60) 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 (C-60) 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.

• 出版日期2011-5