Icosahedral carbaboranes with peripheral hydrogen-chalcogenide functions: their structures from gas electron diffraction and chemical shielding in solution

Baše, T.; Holub, J.; Fanfrlík, J.; Hnyk, D.; Lane, P.D.; Wann, D.A.; Vishnevskiy, Y.V.; Tikhonov, D.S.; Reuter, C.G.; Mitzel, N.W.

Статья опубликована в высокорейтинговом журнале

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 10 апреля 2019 г.

Авторы: Baše T., Holub J., Fanfrlík J., Hnyk D., Lane P.D., Wann D.A., Vishnevskiy Y.V., Tikhonov D.S., Reuter C.G., Mitzel N.W.
Журнал: Chemistry - A European Journal
Том: 25
Номер: 9
Год издания: 2019
Издательство: John Wiley & Sons Ltd.
Местоположение издательства: United Kingdom
Первая страница: 2313
Последняя страница: 2321
DOI: 10.1002/chem.201805145
Аннотация: Samples of closo‐1,2‐(EH)2‐1,2‐C2B10H10 (E = S, Se) have been prepared; in the case of E = Se for the first time. Their semi‐experimental equilibrium molecular structures were established by the concerted use of quantum‐chemical computations and gas electron diffraction (GED). A method has been developed and implemented to quantify the contribution of experimental data to each refined structural parameter. The accuracy of the experimental structures, as well as those computed at the MP2 level, were gauged by comparison of experimental 11B NMR chemical shifts with quantum‐chemically computed ones; the inclusion of electron correlation (GIAO‐MP2) provides superior results. For geometrical predictive purposes, the remaining group VI elements were considered and the icosahedral structures for E = O and Te were also computed; for E = O the same model chemistries were used as for E = S, while for E = Te similar approaches as for E = Se were employed.
Добавил в систему: Тихонов Денис Сергеевич

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

ИСТИНА

ИСТИНА ЦЭМИ РАН

Icosahedral carbaboranes with peripheral hydrogen-chalcogenide functions: their structures from gas electron diffraction and chemical shielding in solutionстатья

Прикрепленные файлы