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J Mol Model. 2011 May;17(5):1035-40. doi: 10.1007/s00894-010-0798-1. Epub 2010 Jul 24.

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

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  • 1Facultad de Estudios Superiores Acatlán, Universidad Nacional Autónoma de México, San Juan Totoltepec s/n, Santa Cruz Acatlán, Naucalpan 53150, Estado de México, México.


The theoretical study of the interaction between CH(2) 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 CH(2) 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 CH(2) 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 CH(2) fragment to attack the CC (6, 5) bond.

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