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运用量子化学理论计算方法结合现代光谱技术对激发态分子内质子转移(Excited state intramolecular proton transfer,ESIPT)化合物DHBIA{N,N’-di[3-hydroxy-4-(2’-benzothiazole)phenyl]5-tert-butyl-isophthalic amide}的激发态光物理行为进行了深入研究.研究表明:该化合物的醇式激发态很容易发生分子内C—N单键的快速扭转,使分子构型发生大幅扭曲,并显现出明显的扭曲的分子内电荷转移(Twisted intramolecular charge transfer,TICT)特征,激发态的这种构型弛豫导致的非辐射失活与质子转移过程相竞争,导致了激发态质子转移效率的降低以及相应酮式结构发光物种的大幅减少,从而致使化合物稀溶液的发光极为微弱.这种TICT特征也正是导致该化合物具有聚集发光增强性质的重要原因之一.
The quantum chemical theory and computational method combined with the modern spectroscopic technique were applied to excite state intramolecular proton transfer (DHIPA) compound DHBIA {N, N’-di [3-hydroxy- 5-tert-butyl-isophthalic amide} has been studied in detail. The results show that the alcoholic excited state of the compound is prone to rapid reversal of intramolecular C-N single bond, Distorted, and show a distinctly twisted intramolecular charge transfer (TICT) feature. The non-radiative inactivation due to this configurational relaxation of the excited state competes with the proton transfer process, resulting in an excited proton Transfer efficiency and the corresponding significant reduction of keto-structure luminescent species, resulting in very weak luminescence of the compound dilute solution.This TICT feature is also one of the important reasons leading to the luminescent emission enhancement properties of the compound.