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Title:
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A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst
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Author:
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Artigas Ruf, Albert; Lledó Ponsati, Agustí; Pla i Quintana, Anna; Roglans i Ribas, Anna; Solà i Puig, Miquel
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Other authors:
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Ministerio de Economía y Competitividad (Espanya) |
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Abstract:
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The functionalization of fullerenes helps to modulate their electronic and physicochemical properties, generating fullerene derivatives with promising features for practical applications. Herein, DFT is used to explore the attachment of a cyclohexadiene ring to C60 through a rhodium-catalyzed intermolecular [2+2+2] cycloaddition of C60 and acetylene. All potential reaction paths are analyzed and it can be concluded that the [2+2+2] cycloaddition of C60 and two acetylene molecules catalyzed by [RhCl(PPh3)3], yielding a cyclohexadiene ring fused to a [6,6] bond of C60, is energetically feasible |
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Abstract:
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Funded by: Ministerio de Economía y Competitividad. Grant Number: CTQ2014-54306-P; Ministerio de Economia y Competitividad (MINECO). Grant Number: RYC2012-11112 Generalitat de Catalunya. Grant Numbers: 2014SGR931, ICREA Academia 2014 European Union. Grant Number: UNGI10-4E-801 |
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Subject(s):
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-Reaccions d'addició
-Funcional de densitat, Teoria del
-Ful·lerens
-Addition reactions
-Density functionals
-Fullerenes |
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Rights:
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Tots els drets reservats
info:eu-repo/semantics/embargoedAccess |
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Document type:
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Article
Article - Accepted version |
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Published by:
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Wiley
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