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Distributed polarizability of fullerene [2+1]-adducts C60X (n = 1 and 2) with symmetric addends X = CH2 and O: A fresh view on the effect of positional isomerismстатья
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: 6 марта 2019 г.
- Авторы: Tukhbatullina Alina A., Khamitov Edward M., Sabirov Denis Sh
- Журнал: Computational and theoretical chemistry
- Том: 1149
- Номер: 1
- Год издания: 2019
- Издательство: Elsevier
- Местоположение издательства: United States
- Первая страница: 31
- Последняя страница: 36
- DOI: 10.1016/j.comptc.2018.12.017
- Аннотация: We have performed a site-specific analysis of the mean polarizability of fullerene [2+1]-adducts C60Xn (n = 1 and 2) with symmetric addends X = CH2 and O using the distributed polarizability model. We have found that the contributions from the fullerene core and addends to the molecular polarizability are not the same for different regioisomeric C60X2: the core contribution linearly decreases and the addend contribution linearly increases with the distance between the addends (or the functionalized bonds of the C60 cage). Additionally, the contributions are sensible to the degree of the fullerene core functionalization: the contribution of the C60 core decreases with the number of the attached addends due to reducing its π-electronic system.
- Добавил в систему: Сабиров Денис Шамилевич