In light of the potential applications as full-colour organic emitting materials crossing the entire visible spectra, the novel diphenylamino submitted 2-(2’-hydroxyphenyl) benzothiazole derivative 2-(benzo[d]thiazol-2-yl)-4-(9H-diphenylamino-9-yl)phenol (pPhOH) is explored in this work about its excited state behaviours. Solvent-polarity-related photo-induced hydrogen bonding effects of pPhOH indicate nonpolar aprotic solvents largely enhance S₁-state hydrogen bonding interactions. Charge reorganisation stemming from photoexcitation and polarity-dependent energy gap between HOMO and LUMO orbitals further reveals the excited state intramolecular proton transfer (ESIPT) tendency. Insights into potential energy curves (PECs) along ESIPT paths in solvents with different polarities and electronic spectral behaviours of pPhOH as well as its proton-transfer tautomer pPhOH-T, we present solvent polarity could harness the excited state behaviours for pPhOH system.

鉴于作为跨越整个可见光谱的全色有机发光材料的潜在应用，新型二苯基氨基提交了 2-(2'-羟基苯基) 苯并噻唑衍生物 2-(benzo[d]thiazol-2-yl)-4-( 9H-diphenylamino-9-yl)phenol (pPhOH) 在这项工作中探索了它的激发态行为。pPhOH 的溶剂极性相关光诱导氢键作用表明非极性非质子溶剂在很大程度上增强了 S ₁态氢键相互作用。由光激发和 HOMO 和 LUMO 轨道之间的极性依赖能隙引起的电荷重组进一步揭示了激发态分子内质子转移 (ESIPT) 趋势。深入了解具有不同极性的溶剂中沿 ESIPT 路径的势能曲线 (PEC) 和 pPhOH 的电子光谱行为及其质子转移互变异构体 pPhOH-T，我们提出溶剂极性可以利用 pPhOH 系统的激发态行为。