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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Theoretical Modeling of Low-Energy Electronic Absorption Bands in Reduced Cobaloximes

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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