Modeling of the Mechanism of One-Electron Transfer from the Perylene Molecule to the Oxygen Molecule 3 O2 in the HF Medium Full article
Journal |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
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Output data | Year: 2011, Volume: 52, Number: 2, Pages: 192-196 Pages count : 5 DOI: 10.1134/S002315841102011X | ||||
Tags | Radical Cation; Butadiene; Dioxygen; Perylene; Hydrogen Fluoride | ||||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 08-03-00377 |
2 | Президиум РАН |
Abstract:
The thermodynamic parameters of the formation of the perylene radical cation in anhydrous hydrogen fluoride containing dissolved dioxygen were calculated by the ab initio method MP2. The protonated product of HF autoprotolysis was modeled as the H(FH) 3 + cluster. The 3O2 molecule was found to bind to the linear H(FH) 3 + cluster via a hydrogen bond. As the charge and multiplicity of the system change upon the capture of an electron, the oxygen-hydrogen fluoride cluster complex undergoes rearrangement to yield the hydroperoxyl radical OOH incorporated in a cycle formed by HF molecules. The free energy of electron transfer from the perylene molecule to the 3O2 molecule in the HF medium is about −38 kcal/mol.
Cite:
Kuzmin I.V.
, Solkan V.N.
, Zhidomirov G.M.
, Kazanskii V.B.
Modeling of the Mechanism of One-Electron Transfer from the Perylene Molecule to the Oxygen Molecule 3 O2 in the HF Medium
Kinetics and Catalysis. 2011. V.52. N2. P.192-196. DOI: 10.1134/S002315841102011X WOS Scopus РИНЦ
Modeling of the Mechanism of One-Electron Transfer from the Perylene Molecule to the Oxygen Molecule 3 O2 in the HF Medium
Kinetics and Catalysis. 2011. V.52. N2. P.192-196. DOI: 10.1134/S002315841102011X WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Кузьмин И.В.
, Солкан В.Н.
, Жидомиров Г.М.
, Казанский В.Б.
Моделирование механизма одноэлектронного переноса от молекулы перилена на молекулярный кислород 3O2 в среде HF
Кинетика и катализ. 2011. Т.52. №2. С.199-203. РИНЦ
Моделирование механизма одноэлектронного переноса от молекулы перилена на молекулярный кислород 3O2 в среде HF
Кинетика и катализ. 2011. Т.52. №2. С.199-203. РИНЦ
Dates:
Submitted: | Jun 16, 2010 |
Published print: | Mar 1, 2011 |
Published online: | Apr 7, 2011 |
Identifiers:
Web of science | WOS:000289254900006 |
Scopus | 2-s2.0-79953850922 |
Elibrary | 16999172 |
Chemical Abstracts | 2011:438063 |
Chemical Abstracts (print) | 155:181449 |
OpenAlex | W2113420754 |