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

Anirban Bhattacharjee, Murielle Chavarot-Kerlidou, Jillian L. Dempsey, Harry B. Gray, Etsuko Fujita, James T. Muckerman, Marc Fontecave, Vincent Artero, Guilherme M. Arantes, Martin J. Field

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


The reduced CoI 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. Hydrogen anyone? Cobaloximes are efficient hydrogen-evolving catalysts. A combined experimental and theoretical study provides insights into the electronic structures of the reduced forms of these compounds which are known to be important intermediates in their catalytic cycles.

Original languageEnglish
Pages (from-to)2951-2958
Number of pages8
Issue number14
Publication statusPublished - Oct 1 2014


  • Vitamin B mimics
  • catalysis
  • cobaloxime complexes
  • hydrogen evolution
  • theoretical electronic spectra

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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