Intermolecular interaction in C60-based electron donor-acceptor complexes

Quantum chemical (QCh) testing of the donor-acceptor (D-A) properties of binary molecular complexes, related to the singlet state, is suggested as QCh calculations of both studied systems and their constituents, using the spinnondependent (RHF) and spin-dependent (UHF) version of the exploited computational tool in common. The avoided crossing of intermolecular interaction terms of neutral molecules Eint(A0B 0) and molecular ions Eint(A+B-) lays the foundation for the analysis. The dependence of D-A complex properties on the type of the ground state interaction term, space positions of its minimum, as well as interrelation of the corresponding energies, is discussed. The suggested approach has been applied to binary complexes C60 + X (X=TAE, TDAE, DMMA, COANP, 2Li, Mg). © 2004 Wiley Periodicals, Inc.

Авторы
Редакторы
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Сборник материалов конференции
Издательство
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Номер выпуска
4 SPEC. ISS.
Язык
Английский
Страницы
388-406
Статус
Опубликовано
Подразделение
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Ссылка
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Номер
-
Том
100
Год
2004
Организации
  • 1 People Friendship Univ. of Russia, ul. Miklukho-Maklaya 6, Moscow 117198, Russian Federation
Ключевые слова
Diabatic charge transfer; Electron donor-acceptor complexes; Fullerene C60; Quantum chemistry
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3571/