期刊
CHEMPHYSCHEM
卷 15, 期 14, 页码 2951-2958出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402398
关键词
catalysis; cobaloxime complexes; hydrogen evolution; theoretical electronic spectra; vitamin B-12 mimics
资金
- French National Research Agency [ANR-10-BLAN-7-11, ANR-11-LABX-0D03-01]
- FP7 CEA-Eurotalent COFUND Programme
- CEA's DSV-ENERGIE Programme
- European Research Council under the European Union/ERC [306398]
- NSF Center for Chemical Innovation (CCI Solar) [CHE-1305124]
- U.S. Department of Energy (DOE) [DE-AC02-98CH10886]
- Brazilian FAPESP [12/02501-4]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [12/02501-4] Funding Source: FAPESP
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.
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