Insights into the Mechanism of Reaction of [(C5Me5)2SmII(thf)2] with CO2 and COS by DFT Studies

Ludovic Castro; Stéphanie Labouille; Doug K Kindra; Joseph W Ziller; François Nief; Williams J Evans; Laurent Maron

doi:10.1002/chem.201103192

Insights into the Mechanism of Reaction of [(C5Me5)2SmII(thf)2] with CO2 and COS by DFT Studies

Ludovic Castro ¹ Stéphanie Labouille ² Doug K Kindra Joseph W Ziller François Nief ^{2, *} Williams J Evans Laurent Maron ^{1, *}

* Corresponding author

1 LPCNO - Laboratoire de physique et chimie des nano-objets

2 DCPH - Laboratoire Hétéroéléments et Coordination

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.

Document type :

Journal articles

Domain :

Chemical Sciences / Coordination chemistry

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https://hal-polytechnique.archives-ouvertes.fr/hal-00906056
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Submitted on : Tuesday, November 19, 2013 - 10:50:36 AM
Last modification on : Friday, November 1, 2019 - 1:24:16 AM

Insights into the Mechanism of Reaction of [(C5Me5)2SmII(thf)2] with CO2 and COS by DFT Studies

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Insights into the Mechanism of Reaction of [(C5Me5)2SmII(thf)2] with CO2 and COS by DFT Studies

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