A DFT study of the reactivity of Cp2AnMe2 with pyridine N-oxide: Towards a predicted different reactivity of U/Pu and Np - 19/03/10
, Ahmed Yahia a, b, c , Laurent Maron a, ⁎, b 
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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.
Le texte complet de cet article est disponible en PDF.Keywords : Actinides, Molecular modeling, Reaction mechanisms, Density functional calculations, Carbene ligands
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