A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst
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 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