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    Université de Fribourg

    DFT investigation of methane metathesis with L2AnCH3 actinide complexes catalysts (L = Cl, Cp, Cp*; An = Ac, Th, Pa, U, Np, Pu)

    Talbi-Ingrachen, Fazia ; Talbi, Fatiha ; Kias, Farida ; Elkechai, Aziz ; Boucekkine, Abdou ; Daul, Claude

    In: Computational and Theoretical Chemistry, 2018, vol. 1138, p. 123–134

    In order to understand the catalytic activity of the actinide complexes L2AnCH3 (An = Ac, Th, Pa, U, Np and Pu; L = Cl, Cp and Cp∗) towards the activation of the CH bond of methane, relativistic ZORA/DFT investigations have been carried out. The results obtained from Linear Transit (LT) and Intrinsic Reaction Coordinate (IRC) calculations show that the mechanism involved in these...