Copper Hydroxide Catalysts for Selective Oxidation: Quantum Chemical Study of Active Sites Full article
| Journal |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
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| Output data | Year: 2004, Volume: 82, Number: 2, Pages: 347-354 Pages count : 8 DOI: 10.1023/B:REAC.0000034847.89588.b2 | ||
| Tags | Copper hydroxide, Ethylene epoxidation, Peroxo complexes | ||
| Authors |
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| Affiliations |
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Funding (3)
| 1 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | IR-97-1071 |
| 2 | Civilian Research and Development Foundation | REC-008 |
| 3 | Council for Grants of the President of the Russian Federation | НШ-1140.2003.3 |
Abstract:
The Cluster models of the copper hydroxide structure were constructed to investigate the oxidation of organic substrates containing unsaturated C-C bonds in the Cu(OH)2/Н2О2 catalytic system. The B3LYP density functional calculations of the activation barriers for ethylene epoxidation by the mono- and binuclear CuII hydroperoxo complexes corroborated the possibility of non-radical oxygen transfer from the terminal CuOOH hydroperoxo group. The activation barriers presented are relatively high compared to the barriers in the range of 12-15 kcal/mol calculated at the same computational level for TiIV hydroperoxo intermediates and ReVII bisperoxo complexes.
Cite:
Kosheleva A.S.
, Yudanov I.V.
, Zhidomirov G.M.
, Parmon V.N.
Copper Hydroxide Catalysts for Selective Oxidation: Quantum Chemical Study of Active Sites
Reaction Kinetics and Catalysis Letters. 2004. V.82. N2. P.347-354. DOI: 10.1023/B:REAC.0000034847.89588.b2 WOS Scopus РИНЦ ANCAN OpenAlex
Copper Hydroxide Catalysts for Selective Oxidation: Quantum Chemical Study of Active Sites
Reaction Kinetics and Catalysis Letters. 2004. V.82. N2. P.347-354. DOI: 10.1023/B:REAC.0000034847.89588.b2 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Feb 3, 2004 |
| Accepted: | Feb 9, 2004 |
| Published print: | Jul 1, 2004 |
Identifiers:
| Web of science: | WOS:000223217500019 |
| Scopus: | 2-s2.0-3142755886 |
| Elibrary: | 13469960 |
| Chemical Abstracts: | 2004:565954 |
| Chemical Abstracts (print): | 141:277061 |
| OpenAlex: | W1989268692 |