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Molecules 2013, 18(2), 2243-2254; doi:10.3390/molecules18022243

Growth of Fullerene Fragments Using the Diels-Alder Cycloaddition Reaction: First Step towards a C60 Synthesis by Dimerization

1
Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana, Unidad Iztapalapa, A.P. 55-534, México, D.F., 09340, Mexico
2
Departamento de Física Teórica, Atómica y Óptica, Facultad de Ciencias, Universidad de Valladolid, E-47011Valladolid, Spain
*
Author to whom correspondence should be addressed.
Received: 25 December 2012 / Revised: 20 January 2013 / Accepted: 5 February 2013 / Published: 13 February 2013
(This article belongs to the Special Issue Diels-Alder Reaction)
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Abstract

Density Functional Theory has been used to model the Diels-Alder reactions of the fullerene fragments triindenetriphenilene and pentacyclopentacorannulene with ethylene and 1,3-butadiene. The purpose is to prove the feasibility of using Diels-Alder cycloaddition reactions to grow fullerene fragments step by step, and to dimerize fullerene fragments, as a way to obtain C60. The dienophile character of the fullerene fragments is dominant, and the reaction of butadiene with pentacyclopentacorannulene is favored.
Keywords: Diels-Alder cycloaddition; fullerene fragments; transition states; triindenetriphenilene; pentacyclopentacorannulene Diels-Alder cycloaddition; fullerene fragments; transition states; triindenetriphenilene; pentacyclopentacorannulene
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MDPI and ACS Style

Mojica, M.; Méndez, F.; Alonso, J.A. Growth of Fullerene Fragments Using the Diels-Alder Cycloaddition Reaction: First Step towards a C60 Synthesis by Dimerization. Molecules 2013, 18, 2243-2254.

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