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Theoretical studies of the structure and properties of cyclic hydrogen peroxide clusters: quantum chemical calculationsстатья
- Авторы: Kiselev S.S., Borisov Yu A.
- Журнал: Russian Chemical Bulletin
- Том: 73
- Номер: 10
- Год издания: 2024
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 2821
- Последняя страница: 2830
- Номер статьи: E10_ar01
- DOI: 10.1007/s11172-024-4398-0
- Аннотация: Density functional theory calculations of the structure and properties of bicyclic andtricyclic hydrogen peroxide (HP) clusters (Pn, n = 8—14) in the gas phase were carriedout for the first time. Three main types of couplings of two or more ring clusters P4—P7(tetra-, penta-, hexa-, and heptamer) into a cyclic structure were investigated. The first(type A) includes a reorientation of hydrogen bonds within the cluster and a change in thesign of the dihedral angle (chirality) of several HP molecules, while the second (type B)process entails the formation of bridges comprising two HP molecules, without alteringthe overall chirality of the cluster. The third type of coupling of two clusters involves theformation of nested structures in which the smaller cluster is located inside the larger one.The thermodynamic parameters of conjugation of clusters P4—P7 with the formation ofcyclic structures were calculated. In the gas phase, the heterochiral type A structures havea lower energy than the homochiral type B structures with the same number of HP mol-ecules. In the case of low-energy cyclic clusters, the highest number of hydrogen bonds(2n) is favourable.
- Добавил в систему: Киселев Сергей Сергеевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Первая страница | e10_ar01_p1.pdf | 205,7 КБ | 22 октября 2024 [KiselevSS] | |
| 2. | Благодарность | e10_ar01_p10.pdf | 413,6 КБ | 22 октября 2024 [KiselevSS] | |
| 3. | Экспертное заключение | Exp_zakl.pdf | 1,2 МБ | 22 октября 2024 [KiselevSS] | |
| 4. | Expert_zakl_new | Expert_Izvestia_en.pdf | 1,9 МБ | 15 ноября 2024 [KiselevSS] |