Theoretical studies the structure and properties of bicyclic and tricyclic hydrogen peroxide clusters (H2O2)n, n = 8–21: MP2 and DFT calculations

Авторы: Kiselev S.S., Borisov Yu A., Budnik M.I.
Журнал: Computational and theoretical chemistry
Год издания: 2024
Издательство: Elsevier
Местоположение издательства: United States
Номер статьи: 114708
DOI: 10.1016/j.comptc.2024.114708
Аннотация: DFT calculations of bicyclic and tricyclic hydrogen peroxide (HP) clusters Pn up to n = 21 in the gas phase havebeen performed for the first time. Three main types of coupling of two or more ring clusters P4-P7 (tetramer,pentamer, hexamer, heptamer) into a cyclic structure have been studied. The first, type A, involves the reor-ientation of hydrogen bonds and a change in the chirality of several HP molecules. The second, type B, consists inthe formation of bridges between two HP molecules without changing the chirality. The third way in which twoclusters can be connected is by forming nested structures in which the smaller cluster is inside the larger one.Thermodynamic parameters of the coupling of P4-P7 clusters with the formation of cyclic structures have beencalculated. In the gas phase, heterochiral structures of type A are lower in energy than homochiral structures oftype B with the same number of HP molecules. In low energy clusters, the largest number of hydrogen bonds (2n)is more favourable.
Добавил в систему: Киселев Сергей Сергеевич

№	Имя	Описание	Имя файла	Размер	Добавлен
1.	Первая страница	1-ая и 9-ая страница с благодарностью	KSS_Art_2024-06-25.pdf	1,8 МБ	25 июня 2024 [KiselevSS]
2.	Экспертное заключение		KSS_Art_Expert_2023-06-28.pdf	954,5 КБ	25 июня 2024 [KiselevSS]

	ИСТИНА	Войти в систему Регистрация
	ИСТИНА ИНХС РАН
	Главная Поиск Статистика О проекте Помощь

ИСТИНА