Electronic structure and spectra of N-methylfullerenepyrrolidine

A quantum-chemical analysis of the donor-acceptor properties of a C 60 + dimethylenemethylamine binary system is performed. It is shown that the term of the intermolecular interaction is two-well, because of which the optimization of the system structure at the initial distances between the molecules of 0.21 nm or smaller leads to the formation of N- methylfullerenepyrrolidine C60. At initial distances exceeding 0.25 nm, a weakly bound charge transfer complex with almost complete retention of the properties of the individual molecules is formed. The low-temperature emission and absorption vibronic spectra of N-methylfullerenepyrrolidine C60 in the crystalline toluene matrix are studied experimentally. It is found that the absorption spectra of the fulleroid and pure fullerene in the region corresponding to the excitation of the lowest electronic states are generally similar. The difference observed between the low-frequency spectra agrees completely with the quantum-chemical analysis performed. © Nauka/Interperiodica 2007.

Авторы
Sheka E.F. 1 , Razbirin B.S.2 , Starukhin A.N.2 , Nel'son D.K.2
Редакторы
-
Издательство
-
Номер выпуска
3
Язык
Английский
Страницы
432-441
Статус
Опубликовано
Подразделение
-
Номер
-
Том
102
Год
2007
Организации
  • 1 Russian University of Peoples' Friendship, Moscow, 117198, Russian Federation
  • 2 Ioffe Physicotechnical Institute, Russian Academy of Sciences, St. Petersburg, 194021, Russian Federation
Ключевые слова
Absorption spectra; Charge transfer; Electronic structure; Molecular dynamics; Quantum chemistry; Toluene; Absorption vibronic spectra; Intermolecular interaction; N-methylfullerenepyrrolidine; Quantum chemical analysis; Fullerenes
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3268/