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A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C 60 Catalyzed by Wilkinson's Catalyst
Author(s) -
Artigas Albert,
Lledó Agustí,
PlaQuintana Anna,
Roglans Anna,
Solà Miquel
Publication year - 2017
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201702494
Subject(s) - cycloaddition , acetylene , intermolecular force , catalysis , ring (chemistry) , rhodium , fullerene , chemistry , molecule , computational chemistry , combinatorial chemistry , organic chemistry
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 C 60 through a rhodium‐catalyzed intermolecular [2+2+2] cycloaddition of C 60 and acetylene. All potential reaction paths are analyzed and it can be concluded that the [2+2+2] cycloaddition of C 60 and two acetylene molecules catalyzed by [RhCl(PPh 3 ) 3 ], yielding a cyclohexadiene ring fused to a [6,6] bond of C 60 , is energetically feasible.