The Mechanism of Formation of the Hydroperoxyl Radical in the CF3COOH + O-3(2) System: a Quantum-Chemical Study Full article
Journal |
Russian Journal of Physical Chemistry B
ISSN: 1990-7931 , E-ISSN: 1990-7923 |
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Output data | Year: 2010, Volume: 4, Number: 5, Pages: 705-708 Pages count : 4 DOI: 10.1134/S1990793110050027 | ||||||
Tags | 100-PERCENT SULFURIC-ACID; SET MODEL CHEMISTRY; PROTON SOLVATION; CARBENIUM IONS; QUANTUM | ||||||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 08-03-00388 |
2 | Президиум РАН |
Abstract:
Ab initio quantum-chemical calculations of the (CF3CO2H 2 +…3O2) and (CF3CO 2 −…3O2) complexes were performed by the MP2 method. It was found that these complexes were characterized by low complex formation energies, of 2.97 and 1.72 kcal/mol, respectively. According to the MP2(full)/6-311++G(d, p) calculation data, the bridge stabilization of oxygen by linking with both the CF3CO2H 2 + cation and CF3CO 2 − anion is much more favorable energetically. A study of the potential energy surface of the joint molecular system (CF3CO2H 2 +…3O2…CF3CO 2 −) shows that proton experiences activationless transfer from the cation to the 3O2 molecule accompanied by electron transfer from the CF3COO− anion. An analysis of spin density distribution shows that two radicals are stabilized in the (CF3CO2….OOH….O=C(OH)CF3) complex in the triplet state observed on the potential energy surface.
Cite:
Solkan V.N.
, Zhidomirov G.M.
, Melnikov M.Y.
The Mechanism of Formation of the Hydroperoxyl Radical in the CF3COOH + O-3(2) System: a Quantum-Chemical Study
Russian Journal of Physical Chemistry B. 2010. V.4. N5. P.705-708. DOI: 10.1134/S1990793110050027 WOS РИНЦ
The Mechanism of Formation of the Hydroperoxyl Radical in the CF3COOH + O-3(2) System: a Quantum-Chemical Study
Russian Journal of Physical Chemistry B. 2010. V.4. N5. P.705-708. DOI: 10.1134/S1990793110050027 WOS РИНЦ
Original:
Солкан В.Н.
, Жидомиров Г.М.
, Мельников М.Я.
Механизм образования гидропероксильного радикала в системе CF3COOH + 3O2. квантовохимическое исследование
Химическая физика. 2010. Т.29. №10. С.14-17. РИНЦ
Механизм образования гидропероксильного радикала в системе CF3COOH + 3O2. квантовохимическое исследование
Химическая физика. 2010. Т.29. №10. С.14-17. РИНЦ
Dates:
Submitted: | Nov 28, 2009 |
Published print: | Oct 1, 2010 |
Published online: | Nov 25, 2010 |
Identifiers:
Web of science | WOS:000286202300002 |
Elibrary | 29237007 |
OpenAlex | W2007393472 |