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

Journal of Molecular Modeling
Irineo Pedro ZaragozaRoberto Salcedo

Abstract

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.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Jul 19, 1991·Science·P M AllemandJ D Thompson
Dec 17, 2008·Journal of Molecular Modeling·Irineo Pedro ZaragozaJaime Vergara
Mar 11, 2010·Journal of Molecular Modeling·Jorge Ignacio MartínezJosé Miguel Larenas

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