| Full text | |
| Author(s): |
Bhattacharjee, Anirban
[1]
;
Chavarot-Kerlidou, Murielle
[2]
;
Dempsey, Jillian L.
[3, 4]
;
Gray, Harry B.
[3]
;
Fujita, Etsuko
[5]
;
Muckerman, James T.
[5]
;
Fontecave, Marc
[2, 6]
;
Artero, Vincent
[2]
;
Arantes, Guilherme M.
[7]
;
Field, Martin J.
[1]
Total Authors: 10
|
| Affiliation: | [1] Univ Grenoble 1, Inst Biol Struct Jean Pierre Ebel, DYNAMOP Grp, Dynamo Team, UMR 5075, CNRS, CEA, Grenoble 9 - France
[2] Univ Grenoble 1, Lab Chim & Biol Met, UMR 5249, CNRS, CEA, DSV, RTSV, F-38054 Grenoble 9 - France
[3] CALTECH, Beckman Inst, Pasadena, CA 91125 - USA
[4] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 - USA
[5] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 - USA
[6] Coll France, F-75005 Paris - France
[7] Univ Sao Paulo, Inst Quim, Dept Bioquim, BR-05508900 Sao Paulo - Brazil
Total Affiliations: 7
|
| Document type: | Journal article |
| Source: | ChemPhysChem; v. 15, n. 14, p. 2951-2958, OCT 6 2014. |
| Web of Science Citations: | 7 |
| Abstract | |
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. (AU) | |
| FAPESP's process: | 12/02501-4 - Computer simulation and spectroscopic analysis of proteins involved in bioenergetics and in molecular recognition |
| Grantee: | Guilherme Menegon Arantes |
| Support Opportunities: | Regular Research Grants |