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Article Dans Une Revue ChemPhysChem Année : 2014

Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes.

Résumé

The reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we analyze the low-energy electronic absorption bands of two cobaloxime systems experimentally and use a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.

Dates et versions

hal-01069153 , version 1 (28-09-2014)

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Anirban Bhattacharjee, Murielle Chavarot-Kerlidou, Jillian L. Dempsey, Harry B. Gray, Etsuko Fujita, et al.. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes.. ChemPhysChem, 2014, 15 (14), pp.2951-8. ⟨10.1002/cphc.201402398⟩. ⟨hal-01069153⟩
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