A computational study of the mechanism of the [(salen)Cr + DMAP]-catalyzed formation of cyclic carbonates from CO2 and epoxide

Debashis Adhikari; SonBinh T. Nguyen; Mu-Hyun Baik

doi:10.1039/C3CC48769E

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A computational study of the mechanism of the [(salen)Cr + DMAP]-catalyzed formation of cyclic carbonates from CO₂ and epoxide†

Debashis Adhikari,^ab SonBinh T. Nguyen*^a and Mu-Hyun Baik*^bc

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* Corresponding authors

^a Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA
E-mail: stn@northwestern.edu
Tel: +1-847-467-3347

^b Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA
E-mail: mbaik@indiana.edu
Fax: +1-812-855-8300
Tel: +1-812-856-0454

^c WCU Center for Photovoltaic Materials, Department of Materials Chemistry, Korea University, Jochiwon-eup, Sejong-si, South Korea
Tel: +82-44-860-1382

Abstract

Epoxide and CO₂ coupling reactions catalyzed by (salen)Cr^IIICl have been modeled computationally to contrast a monometallic vs. a bimetallic mechanism. A low-energy CO₂ insertion step into the metal–alkoxide bond was located.

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Article information

DOI: https://doi.org/10.1039/C3CC48769E
Article type: Communication
Submitted: 17 Nov 2013
Accepted: 23 Dec 2013
First published: 07 Jan 2014

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Chem. Commun., 2014,50, 2676-2678

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A computational study of the mechanism of the [(salen)Cr + DMAP]-catalyzed formation of cyclic carbonates from CO₂ and epoxide

D. Adhikari, S. T. Nguyen and M. Baik, Chem. Commun., 2014, 50, 2676 DOI: 10.1039/C3CC48769E

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