Insights into the Mechanism of Reaction of [(C5Me5)2SmII(thf)2] with CO2 and COS by DFT Studies
- 9 May 2012
- journal article
- research article
- Published by Wiley in Chemistry – A European Journal
- Vol. 18 (25), 7886-7895
- https://doi.org/10.1002/chem.201103192
Abstract
Reaction mechanisms for the oxidative reactions of CO2 and COS with [(C5Me5)2Sm] have been investigated by means of DFT methods. The experimental formation of oxalate and dithiocarbonate complexes is explained. Their formation involve the samarium(III) bimetallic complexes [(C5Me5)2Sm‐CO2‐Sm(C5Me5)2] and [(C5Me5)2Sm‐COS‐Sm(C5Me5)2] as intermediates, respectively, ruling out radical coupling for the formation of the oxalate complex.Keywords
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