A DFT study of the reactivity of Cp2AnMe2 with pyridine N-oxide: Towards a predicted different reactivity of U/Pu and Np |
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| Authors: | Ludovic Castro Ahmed Yahia Laurent Maron |
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| Institution: | 1. LPCNO, INSA, University of Toulouse, UPS, 135, avenue de Rangueil, 31077 Toulouse cedex 4, France;2. LPCNO UMR 5215, CNRS, 31077 Toulouse, France;3. UMR 5257, CEA, CNRS, ENSCM, centre de Marcoule, institut de chimie séparative de Marcoule, université Montpellier-II, BP17171, 30207 Bagnols sur Cèze cedex, France |
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| Abstract: | A predictive reactivity of Cp2An(IV)Me2 (with An = uranium U], neptunium Np] and plutonium Pu]) with pyridine N-oxide has been studied at the theoretical level. The predictive reaction, which consists in the formation of a formaldehyde complex, begins after the initial formation of a cyclometalated complex produced by a C-H activation of the pyridine N-oxide. A difference of reactivity between U/Pu and Np has been observed and has been attributed to the presence of a more covalent bond between Np and the carbene group in the transition state of formation of a transient carbene intermediate. |
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