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Theoretical Modeling of Low‐Energy Electronic Absorption Bands in Reduced Cobaloximes
Author(s) -
Bhattacharjee Anirban,
ChavarotKerlidou Murielle,
Dempsey Jillian L.,
Gray Harry B.,
Fujita Etsuko,
Muckerman James T.,
Fontecave Marc,
Artero Vincent,
Arantes Guilherme M.,
Field Martin J.
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402398
Subject(s) - ab initio , density functional theory , chemistry , absorption spectroscopy , electronic structure , absorption (acoustics) , excitation , nucleophile , computational chemistry , chemical physics , molecular orbital , ab initio quantum chemistry methods , catalysis , photochemistry , molecule , quantum mechanics , physics , organic chemistry , optics
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.