## Theoretical Study of the Intramolecular Localization and Migration of a Triplet Exciton in the N,N$\prime$-Di(1-naphthyl)-N,N$\prime$-diphenyl-(1,1$\prime$-biphenyl)-4,4$\prime$-diamine ($\upalpha$-NPD) Moleculeстатья

Статья опубликована в высокорейтинговом журнале

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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 24 января 2020 г.
• Авторы:
• Журнал: Journal of Physical Chemistry C
• Том: 123
• Номер: 17
• Год издания: 2019
• Издательство: American Chemical Society
• Местоположение издательства: United States
• Первая страница: 11171
• Последняя страница: 11178
• DOI: 10.1021/acs.jpcc.8b10726
• Аннотация: The intramolecular localization and migration of a triplet exciton in the N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (α-NPD) molecule is studied by the XMCQDPT/CASSCF method. Energy profiles corresponding to linear interpolations between different localized states show that the barriers between minima are comparable with the vibrational energies of the soft modes corresponding to the transition of one structure to another. The triplet exciton lifetimes and characteristic migration times are estimated. It is shown that the intramolecular migration is 3 orders of magnitude faster than the main triplet decay process in α-NPD, namely, nonradiative deactivation. Therefore, at room temperature, the excitons can freely migrate over the molecule and become effectively delocalized during their lifetime.
• Добавил в систему: Фрейдзон Александра Яковлевна

### Работа с статьей

 [1] Krysko I. D., Freidzon A. Y., Bagaturyants A. A. Theoretical study of the intramolecular localization and migration of a triplet exciton in the n,n$prime$-di(1-naphthyl)-n,n$prime$-diphenyl-(1,1$prime$-biphenyl)-4,4$prime$-diamine ($upalpha$-npd) molecule // Journal of Physical Chemistry C. — 2019. — Vol. 123, no. 17. — P. 11171–11178. The intramolecular localization and migration of a triplet exciton in the N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (α-NPD) molecule is studied by the XMCQDPT/CASSCF method. Energy profiles corresponding to linear interpolations between different localized states show that the barriers between minima are comparable with the vibrational energies of the soft modes corresponding to the transition of one structure to another. The triplet exciton lifetimes and characteristic migration times are estimated. It is shown that the intramolecular migration is 3 orders of magnitude faster than the main triplet decay process in α-NPD, namely, nonradiative deactivation. Therefore, at room temperature, the excitons can freely migrate over the molecule and become effectively delocalized during their lifetime. [ DOI ]