Effects of Solvent Dielectric on Thermally Activated Delayed Fluorescence: A Predictive Computational Polarization Consistent Approach

Autor:	Bikash Mandal, Barry D. Dunietz
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 127:216-223
ISSN:	1520-5215 1089-5639
DOI:	10.1021/acs.jpca.2c08154
Popis:	We study computationally thermally activated delayed fluorescence (TADF) in donor-acceptor compounds. The relevant electronic excited states that are strongly affected by the dielectric environment are treated by a polarization consistent framework. The high fidelity potential energy surfaces are used following a quantum-mechanical Fermi's golden rule (FGR) picture to calculate rates of intersystem crossing (ISC) and reverse intersystem crossing (RISC). To demonstrate the potency of the approach, we consider isomers of benzonitrile functionalized
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fa9dea7f37bd1fe3637e41221c4ae03 https://doi.org/10.1021/acs.jpca.2c08154 Zobrazit plný text záznamu