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Cover Feature: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C 60 Catalyzed by Wilkinson's Catalyst (Chem. Eur. J. 60/2017)
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.201703751
Subject(s) - cycloaddition , acetylene , intermolecular force , catalysis , fullerene , chemistry , molecule , pyrazine , ring (chemistry) , triple bond , computational chemistry , photochemistry , polymer chemistry , stereochemistry , organic chemistry , double bond
The functionalization of fullerenes helps to generate fullerene derivatives with promising properties. DFT calculations proved that the attachment of a cyclohexadiene ring to a [6,6] bond of C 60 by a Rh‐catalyzed intermolecular [2+2+2] cycloaddition of C 60 and two acetylene molecules is an energetically feasible reaction. The most likely, reaction pathway involves an oxidative addition of the two acetylene molecules followed by insertion of C 60 into a Rh−C bond of the rhodacyclopentadiene intermediate formed. More information can be found in the Full Paper by M. Solà et al. on page 15067.