Ab Initio Study of Phosphorescence of Hetero[8]Circulenes; Russian Physics Journal; Vol. 62, iss. 3
| Parent link: | Russian Physics Journal Vol. 62, iss. 3.— 2019.— [P. 406-410] |
|---|---|
| Співавтор: | |
| Інші автори: | , , , |
| Резюме: | 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 |
| Мова: | Англійська |
| Опубліковано: |
2019
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| Предмети: | |
| Онлайн доступ: | https://doi.org/10.1007/s11182-019-01727-7 |
| Формат: | MixedMaterials Електронний ресурс Частина з книги |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=662831 |
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| 200 | 1 | |a Ab Initio Study of Phosphorescence of Hetero[8]Circulenes |d Ab initio исследование фосфоресценции гетеро[8]циркуленов |f R. R. Valiev, G. V. Baryshnikov, V. N. Cherepanov, D. Sundholm | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 15 tit.] | ||
| 330 | |a 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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Russian Physics Journal | ||
| 463 | |t Vol. 62, iss. 3 |v [P. 406-410] |d 2019 | ||
| 510 | 1 | |a Ab initio исследование фосфоресценции гетеро[8]циркуленов |z rus | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a circulenes | |
| 610 | 1 | |a hetero[8]circulenes | |
| 610 | 1 | |a oxygen | |
| 610 | 1 | |a quantum chemistry | |
| 610 | 1 | |a photodynamic therapy | |
| 610 | 1 | |a phosphorescence | |
| 701 | 1 | |a Valiev |b R. R. |c chemist |c Assistant of Tomsk Polytechnic University |f 1983- |g Rashid Rinatovich |3 (RuTPU)RU\TPU\pers\34114 |9 17654 | |
| 701 | 1 | |a Baryshnikov |b G. V. | |
| 701 | 1 | |a Cherepanov |b V. N. |g Viktor Nikolaevich | |
| 701 | 1 | |a Sundholm |b D. |g Dage | |
| 712 | 0 | 2 | |a Национальный исследовательский Томский политехнический университет |b Исследовательская школа химических и биомедицинских технологий |c (2017- ) |3 (RuTPU)RU\TPU\col\23537 |9 28334 |
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