A comparative computational analysis on the photophysical and charge transport properties of three 5,5-bis(2,2-diphenylvinyl)-biheterocyclic compounds

• Published in: Chemical physics letters 2020-06, Vol.748, p.137348, Article 137348
• Main Authors: Hassan, Syeda Aqsa, Gu, Hao-Yu, Fang, Yue, Geng, Yun, Yan, Li-Kai, Su, Zhong-Min
• Format: Article
• Language: English
• Subjects: Biheterocyclic compounds; Density functional theory; Marcus formalism; Mobility; Photophysical properties
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2020.137348

We try to compare the photophysical and carrier transport properties of three similar compounds which have the potential in good balance between these performances. [Display omitted] •How the slight changes in atoms influence their photophysical properties will be explored.•Fluorescence quantum yields were estimated through evaluating radiative and nonradiative rates.•The carrier mobilities of 1-3 were also evaluated by Marcus formalism based on experimental and simulated crystals. Three biheterocyclic derivatives, 5,5-bis(2,2-diphenylvinyl)-bithiophene (BDPV2T, 1), 5,5-bis(2,2-diphenylvinyl)-bifuran (2) and 5,5-bis(2,2-diphenylvinyl)-bipyrrole (3), have been explored by using density functional theory (DFT). The calculated geometries and electronic structures demonstrate almost similar structures and orbital distributions. The absorption and emission spectra show a slight blue shift from compound 1 to 3 and their radiative rates (kr) are almost the same. While the differences in geometrical change from the excited state to ground state lead to their different nonradiative rates (knr) and thus distinct fluorescence quantum yields. Furthermore, the hole and electron mobilities were also evaluated based on experimental and predicted crystal structures.