title: Insights into the mechanism of reaction of [(C5Me5)2Sm(II)(thf)2] with CO2 and COS by DFT studies.
abstract: Reaction mechanisms for the oxidative reactions of CO(2) and COS with [(C(5)Me(5))(2)Sm] 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 [(C(5)Me(5))(2)Sm-CO(2)-Sm(C(5)Me(5))(2)] and [(C(5)Me(5))(2)Sm-COS-Sm(C(5)Me(5))(2)] as intermediates, respectively, ruling out radical coupling for the formation of the oxalate complex.
authors.affiliation: Université de Toulouse, INSA, UPS, LPCNO, 135 avenue de Rangueil, 31077 Toulouse, France.
authors.forename: Ludovic
authors.initials: L
authors.lastname: Castro
authors.forename: Stéphanie
authors.initials: S
authors.lastname: Labouille
authors.forename: Doug R
authors.initials: DR
authors.lastname: Kindra
authors.forename: Joseph W
authors.initials: JW
authors.lastname: Ziller
authors.forename: Francois
authors.initials: F
authors.lastname: Nief
authors.forename: William J
authors.initials: WJ
authors.lastname: Evans
authors.forename: Laurent
authors.initials: L
authors.lastname: Maron