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Интеллектуальная Система Тематического Исследования НАукометрических данных |
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Intramolecular dynamics of 1,2,3-triethyldiaziridine molecule and equilibrium structure of its isomers: joint analysis of gas electron diffraction, quantum chemistry, and vibrational spectroscopy dataтезисы доклада
- Авторы: Ageev G.G., Rykov A.N., Grikina O.E., Shishkov I.F., Khaikin L.S.
- Сборник: 18-th European Symposium on Gas Electron Diffraction, Abstracts — Hirschegg/Kleinwalsertal, Austria, June 30–July 4, 2019
- Тезисы
- Год издания: 2019
- Место издания: Universitat Bielefeld, Universitat Zalzburg
- Первая страница: 31
- Последняя страница: 31
- Аннотация: 1,2,3-Triethyldiaziridine is a biologically active substance which can also be used as a fuel. In the B3LYP/cc-pVTZ approximation, a three-dimensional potential energy surface (PES) of the 1,2,3-triethyldiaziridine molecule has been calculated, which describes large amplitude torsion motions (LAM) of the ethyl substituents relative to their bonds with the 3-membered ring atoms. The joint structural analysis of the data of gas electron diffraction, quantum chemistry, and vibrational spectroscopy for 1,2,3-triethyldiaziridine, which is currently being conducted, is based entirely on molecular PES parameters: the internuclear distances re for equilibrium configurations and force constants.
- Добавил в систему: Хайкин Леонид Соломонович
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | ESGED18_abstracts.pdf | ESGED18_abstracts.pdf | 803,4 КБ | 10 января 2020 [lskhaikin] |