DFT Cluster Model of Hydroperoxide Activation Intermediates in Ti-Containing Porous Silicates Full article
Journal |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
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Output data | Year: 2002, Volume: 75, Number: 1, Pages: 147-155 Pages count : 9 DOI: 10.1023/A:1014866005634 | ||
Tags | Ti-silicates; hydroperoxide activation; DFT cluster model | ||
Authors |
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Affiliations |
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Funding (3)
1 | Russian Foundation for Basic Research | 00-15-97441 |
2 | Civilian Research and Development Foundation | REC-008 |
3 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | IR-97-1071 |
Abstract:
Various intermediates of hydroperoxide activation on Ti-containing microporous and mesoporous silicates were studied using the DFT cluster model approach. Lowering the coordination number of Ti(IV) ions in the matrix was found to destabilize the peroxide form =Ti(OO) and to hinder the formation of singlet dioxygen.
Cite:
Milov M.A.
, Zhidomirov G.M.
DFT Cluster Model of Hydroperoxide Activation Intermediates in Ti-Containing Porous Silicates
Reaction Kinetics and Catalysis Letters. 2002. V.75. N1. P.147-155. DOI: 10.1023/A:1014866005634 WOS Scopus РИНЦ
DFT Cluster Model of Hydroperoxide Activation Intermediates in Ti-Containing Porous Silicates
Reaction Kinetics and Catalysis Letters. 2002. V.75. N1. P.147-155. DOI: 10.1023/A:1014866005634 WOS Scopus РИНЦ
Dates:
Submitted: | Oct 8, 2001 |
Accepted: | Oct 12, 2001 |
Published print: | Jan 1, 2002 |
Identifiers:
Web of science | WOS:000174046900018 |
Scopus | 2-s2.0-0036430329 |
Elibrary | 13403417 |
Chemical Abstracts | 2002:225813 |
Chemical Abstracts (print) | 136:222301 |
OpenAlex | W1604885486 |