Simulation of UV/visible absorption spectra of (α-diimine)nickel(II) catalysts by time-dependent density functional theory

Valérie Cavillot, Benoît Champagne

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

The metal-to-ligand charge-transfer excited states of (α-diimine)-NiII catalysts were simulated using time-dependent density functional schemes for three reaction intermediates: the active site with a methyl group to mimic the growing alkyl chain, the corresponding π-complex formed with an ethylene molecule, and the product where the propyl chain displays a γ-agostic interaction. The simulations provide a basis for analyzing the experimental data in terms of charge-transfer and enable one to assess the variations of the spectra upon modifications of the bidentate ligand. Moreover, the impact of the atomic basis set and exchange-correlation functionals on the electronic absorption spectra was addressed in view of a more systematic use on new late transition metal catalysts.

langue originaleAnglais
Pages (de - à)840-848
Nombre de pages9
journalInternational Journal of Quantum Chemistry
Volume101
Numéro de publication6
Les DOIs
Etat de la publicationPublié - 20 févr. 2005

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