苯并三唑
光致发光
密度泛函理论
分子
含时密度泛函理论
荧光
接受者
极化率
光化学
化学物理
共轭体系
发光
化学
计算化学
材料科学
光电子学
聚合物
有机化学
物理
凝聚态物理
光学
复合材料
冶金
作者
Lizbeth Rodríguez-Cortés,Federico J. Hernández,Mario Rodríguez,R. A. Toscano,Arturo Jiménez‐Sánchez,Rachel Crespo‐Otero,Braulio Rodríguez‐Molina
出处
期刊:Matter
[Elsevier]
日期:2023-04-01
卷期号:6 (4): 1140-1159
被引量:11
标识
DOI:10.1016/j.matt.2023.01.015
摘要
Dual-state emission (DSE), the emission of organic molecules in solution and solid state, has recently drawn interest for advanced performance materials. Here, we report conjugated compounds 1 and 2 with good photoluminescence (PL) in solution (ΦPL = 0.53 and ΦPL = 0.43) and exceptional emission in the solid state (ΦPL = 0.92 and ΦPL = 0.84). These donor-π-acceptor-π-donor (D-π-A-π-D) compounds with rotary components adopt different highly emissive states, according to our PL measurements. Time-dependent density functional theory (TD-DFT) calculations indicate that the PL changes are facilitated by polarizable moieties, with the possibility of trapping in the higher energy S2 state and anti-Kasha emission in viscous solutions. Complementarily, the flexibility and symmetry (or the lack thereof) of each molecule play a critical role in producing strongly fluorescent twisted structures in the solid state.
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