The Mechanism of Formation of the Hydroperoxyl Radical in the CF3COOH + O-3(2) System: a Quantum-Chemical Study Научная публикация
Журнал |
Russian Journal of Physical Chemistry B
ISSN: 1990-7931 , E-ISSN: 1990-7923 |
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Вых. Данные | Год: 2010, Том: 4, Номер: 5, Страницы: 705-708 Страниц : 4 DOI: 10.1134/S1990793110050027 | ||||||
Ключевые слова | 100-PERCENT SULFURIC-ACID; SET MODEL CHEMISTRY; PROTON SOLVATION; CARBENIUM IONS; QUANTUM | ||||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Российский фонд фундаментальных исследований | 08-03-00388 |
2 | Президиум РАН |
Реферат:
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.
Библиографическая ссылка:
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
Оригинальная:
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
Даты:
Поступила в редакцию: | 28 нояб. 2009 г. |
Опубликована в печати: | 1 окт. 2010 г. |
Опубликована online: | 25 нояб. 2010 г. |
Идентификаторы БД:
Web of science | WOS:000286202300002 |
РИНЦ | 29237007 |
OpenAlex | W2007393472 |