Ab initio calculation of phosphosrecence of hetero[8]circulenes | Izvestiya vuzov. Fizika. 2019. № 3. DOI: 10.17223/00213411/62/3/21

Ab initio calculation of phosphosrecence of hetero[8]circulenes

The quantum chemical calculations of phosphorescence of hetero[8]circulenes with Si and Ge atoms were carried out using CC2 and TDDFT methods at the first time. According to the calculated results the less value of τ_phos of II (with Ge) is caused by two factors: almost 29 times larger the distortion of the main macrocycle II, and almost 4 times large value of the matrix element of the spin-orbit coupling interaction between T₁ and S₀ states due to the heavier Ge atom than Si. The CC2 calculated value τ_phos is agreed with the experimental measurements because the discrepancy is not exceeded 2 and 0.3 s for I (with Si) and II respectively, the TDDFT result is agreed in order of magnitude. The main intramolecular channel of T₁ deactivation is the internal conversion between T₁ and S₀ states due to mixing of their wavefunctions by common spin-orbital and the nonadiabatic coupling interactions.

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Keywords

phosphorescence, photodynamic therapy, quantum chemistry, oxygen, hetero[8]circulenes, circulenes, фосфоресценция, фотодинамическая терапия, квантовая химия, кислород, гетеро[8]циркулены, циркулены

Authors

Name	Organization	E-mail
Valiev R.R.	National Research Tomsk State University; National Research Tomsk Polytechnic University	valievrashid@mail.ru
Baryshnikov G.V.	National Research Tomsk State University	glibar@kth.se
Cherepanov V.N.	National Research Tomsk State University	vnch@phys.tsu.ru
Sundholm D.	University of Helsinki	sundholm@chem.helsinki.fi

Всего: 4

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