Chemistry - A European Journal
Chemistry - A European Journal
5 years ago

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

A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst
Miquel Solà, Anna Roglans, Albert Artigas, Agustí Lledó, Anna Pla-Quintana
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 C60 by a Rh-catalyzed intermolecular [2+2+2] cycloaddition of C60 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 C60 into a Rh−C bond of the rhodacyclopentadiene intermediate formed. More information can be found in the Full Paper by M. Solà et al. (DOI: 10.1002/chem.201702494).

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/chem.201703751

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