Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published October 6, 2014 | Accepted Version
Journal Article Open

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

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.

Additional Information

© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Article first published online: 11 Aug 2014. Manuscript Revised: 8 Jul 2014. Manuscript Received: 4 Jun 2014. Financial support from the French National Research Agency (NiFe-Cat, ANR-10-BLAN-7-11 and LABEX ARCANE, ANR-11-LABX- 0D03-01), the FP7 CEA-Eurotalent COFUND Programme, the CEA's DSV-ENERGIE 2011 Programme, the European Research Council under the European Union's Seventh Framework Programme (FP/ 2007-2013)/ERC Grant Agreement no. 306398, the NSF Center for Chemical Innovation (CCI Solar, CHE-1305124), the U.S. Department of Energy (DOE) under contract number DE-AC02- 98CH10886, and the Brazilian FAPESP (project 12/02501-4) is gratefully acknowledged.

Attached Files

Accepted Version - emss-61674.pdf

Files

emss-61674.pdf
Files (1.1 MB)
Name Size Download all
md5:ba7e5c408d9e2af2a469d46bac134d4d
1.1 MB Preview Download

Additional details

Created:
August 22, 2023
Modified:
October 18, 2023