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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

Wiley

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

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