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Ministerio de EconomÃa y Competitividad (Espanya) | |
Artigas Ruf, Albert
Lledó Ponsati, Agustà Pla i Quintana, Anna Roglans i Ribas, Anna Solà i Puig, Miquel |
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2020 February 15 | |
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 Funded by: Ministerio de EconomÃa 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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http://hdl.handle.net/2072/372846 | |
eng | |
Wiley | |
Tots els drets reservats | |
Reaccions d’addició
Funcional de densitat, Teoria del Ful·lerens Addition reactions Density functionals Fullerenes |
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A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst | |
info:eu-repo/semantics/article | |
Recercat |