Photophysical Constants of the Tetraoxa[8]Circulene Molecule View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2019-02-07

AUTHORS

Yu. V. Konyshev, V. N. Cherepanov, G. V. Baryshnikov, R. R. Valiev

ABSTRACT

The rate constants of photophysical processes (radiation rate constant, internal conversion rate constant, and quantum fluorescence yield) have been calculated for the tetraoxa[8]circulene molecule by the INDO/S, TDDFT, and CC2 methods. It is confirmed that the doubly degenerate triplet level Т2 and the level Т1 are located below the first singlet excited level S1. According to the selection rules for the angular momentum, the spin-orbit interaction between the levels S1 and T1 (S1 and T2) is equal to zero. Therefore, the internal conversion is the only nonradiative channel in this molecule. The results of calculations also demonstrate that values of the internal conversion rate constant and the quantum fluorescence yield obtained by the INDO/S method are incorrect. More... »

PAGES

1759-1763

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11182-019-01598-y

DOI

http://dx.doi.org/10.1007/s11182-019-01598-y

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1111982790


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