Theoretical study on the origin of the dual phosphorescence emission from organic aggregates at room temperature

Autor:	Qiuying Li, Yaning He, Kaiqi Lv, Huili Ma
Rok vydání:	2022
Předmět:	Luminescence Temperature Models Theoretical Instrumentation Vibration Spectroscopy Atomic and Molecular Physics and Optics Analytical Chemistry
Zdroj:	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 287(Pt 2)
ISSN:	1873-3557
Popis:	Purely organic materials with dual room temperature phosphorescence (RTP) phenomenon were reported recently, but the underlying mechanism was still ambiguous. Herein, we revealed the source of dual RTP emission, taking CzDPS crystal as prototype, by using hybrid quantum mechanics and molecular mechanics (QM/MM) coupled with the thermal vibration correlation function rate theory. Theoretical calculations verified that the emission lifetimes are prolonged from 70 ms in the higher triplet state T
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eab039f1daa4c3e757f2f67c8cc4638a https://pubmed.ncbi.nlm.nih.gov/36395582 Zobrazit plný text záznamu Full Text from ScienceDirect