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

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

Publikováno v: Computational and Theoretical Chemistry
Computational and Theoretical Chemistry, 2018, 1138, pp.123-134. ⟨10.1016/j.comptc.2018.06.009⟩
Computational and Theoretical Chemistry, Elsevier, 2018, 1138, pp.123-134. ⟨10.1016/j.comptc.2018.06.009⟩

International audience; 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 C–H bond of methane, relativistic ZORA/DFT investigations ha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fa0150bf75642d890347eedc6886926
https://univ-rennes.hal.science/hal-01835015/document