Ab Initio Study of Phosphorescence of Hetero[8]Circulenes; Russian Physics Journal; Vol. 62, iss. 3

Ab Initio Study of Phosphorescence of Hetero[8]Circulenes; Russian Physics Journal; Vol. 62, iss. 3

Detalles Bibliográficos
Parent link:Russian Physics Journal
Vol. 62, iss. 3.— 2019.— [P. 406-410]
Autor Corporativo: Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий
Outros autores: Valiev R. R. Rashid Rinatovich, Baryshnikov G. V., Cherepanov V. N. Viktor Nikolaevich, Sundholm D. Dage
Summary:Title screen
Quantum chemical calculations of phosphorescence lifetime are performed for the first time by ab initio CC2 and TD-DFT methods for hetero[8]circulenes bearing Si and Ge atoms. According to the results of calculations, a lower value of τphos for tetragermatetrathia[8]circulene (II) originates from two factors: almost 29 times more distorted main macrocycle II and almost four times larger spin-orbit coupling matrix element between T1 and S0 by virtue of heavier Ge atoms as compared to Si. The τphos values calculated by CC2 ideally agree with its experimental value; the difference is less than 2 and 0.3 s for tetrasilatetrathia[8]circulene (I) and tetragermatetrathia[8]circulene (II) molecules, respectively. The agreement of the lifetimes calculated by TD-DFT is only within an order of magnitude. The main intramolecular decay channel of the T1 state is internal conversion between T1 and S0 owing to simultaneous spin-orbit and nonadiabatic interaction of their wavefunctions.
Режим доступа: по договору с организацией-держателем ресурса
Idioma:inglés
Publicado: 2019
Subjects:
электронный ресурс
труды учёных ТПУ
circulenes
hetero[8]circulenes
oxygen
quantum chemistry
photodynamic therapy
phosphorescence
Acceso en liña:https://doi.org/10.1007/s11182-019-01727-7
Formato: Electrónico Capítulo de libro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=662831

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