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Chromium tricarbonyl and chromium benzene complexes of graphene, their properties, stabilities, and inter-ring haptotropic rearrangements - A DFT investigationстатья
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: 2 апреля 2015 г.
- Авторы: Gloriozov I.P., Marchal R., Saillard J.Y., Oprunenko Y.F.
- Журнал: European Journal of Inorganic Chemistry
- Том: 2015
- Номер: 2
- Год издания: 2015
- Издательство: John Wiley & Sons Ltd.
- Местоположение издательства: United Kingdom
- Первая страница: 250
- Последняя страница: 257
- DOI: 10.1002/ejic.201402879
- Аннотация: The structures, electronic properties, stabilities, mechanisms, and activation barriers of the intramolecular inter-ring haptotropic rearrangements (η6,η6-IRHRs) of chromium tricarbonyl and chromium benzene complexes of graphene were modeled by DFT calculations. All of the above calculated characteristics are in good agreement with the experimental data for related complexes with ultralarge, large, and medium-sized polyaromatic ligands (PALs). Generally η6,η6-IRHRs between isomer complexes with organometallic groups (OMGs) in different positions in graphene ligand proceeds via η3-transition states with activation barriers considerably lower (<25 kcal/mol) than those of the corresponding rearrangements in medium-sized PALs (>30 kcal/mol). This could be explained by the reduction of electron density and the increase of electron mobility inside graphene molecules, which weaken metal–ligand bonds and facilitate rearrangements
- Добавил в систему: Глориозов Игорь Павлович