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

doi:10.3390/molecules18022243

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

Article

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

Martha Mojica¹, Francisco Méndez^1,* and Julio A. Alonso²

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; in revised form: 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

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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.

AMA Style

Mojica M, Méndez F, Alonso JA. Growth of Fullerene Fragments Using the Diels-Alder Cycloaddition Reaction: First Step towards a C₆₀ Synthesis by Dimerization. Molecules. 2013; 18(2):2243-2254.

Chicago/Turabian Style

Mojica, Martha; Méndez, Francisco; Alonso, Julio A. 2013. "Growth of Fullerene Fragments Using the Diels-Alder Cycloaddition Reaction: First Step towards a C₆₀ Synthesis by Dimerization." Molecules 18, no. 2: 2243-2254.

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