Samara University Repository
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| Title: | Теоретическое исследование поверхности потенциальной энергии реакции C7H7+OH |
| Authors: | Скопцова Е. В. Кузнецова А. А. Антонов И. О. |
| Keywords: | benzyl radicals oxidation of toluene potential energy surfaces pyrolysis of hydrocarbons бензил-радикалы окисление толуола пиролиз углеводородов поверхности потенциальной энергии |
| Issue Date: | 2025 |
| Citation: | Скопцова, Е. В. Теоретическое исследование поверхности потенциальной энергии реакции C7H7+OH = Theoretical study of the reaction potential energy surface C7H7+OH / Е. В. Скопцова, А. А. Кузнецова, И. О. Антонов // Перспективы развития двигателестроения : материалы междунар. науч.-техн. конф. им. Н. Д. Кузнецова (18–20 июня 2025 г.) / Самар. нац. исслед. ун-т им. С. П. Королева (Самар. ун-т) ; редкол.: Е. В. Шахматов, А. И. Ермаков. - Самара : Изд-во Самар. ун-та, 2025. - С. 831-832. |
| Abstract: | In this paper we present the results of a theoretical study of the potential energy surface of the reaction of benzyl radical with hydroxyl radical. The results were obtained at the B3LYP/6-311G(d,p) level of theory. The performed calculations show the possible reaction pathways leading to the abstraction of CO molecule after multiple isomerization of benzyl alcohol. |
| URI: | http://repo.ssau.ru/jspui/handle/123456789/43555 |
| Appears in Collections: | Перспективы развития двигателестроения |
| File | Size | Format | |
|---|---|---|---|
| 978-5-7883-2191-2_2025-831-832.pdf | 479.6 kB | Adobe PDF | View/Open |
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