In this work, the hydrogen bond effect on excited state mechanism of 2-isopropyl thioxanthone has been investigated in protic solvents by spectroscopic and computational chemistry methods. The two models of single hydrogen bond and double hydrogen bond provide the basis for the photophysical properties of ITX-solvent complexes, and the study of excited state hydrogen bond provides a theoretical basis for the emission of singlet and triplet states of ITX. We demonstrated that the intermolecular hydrogen bond C=O···H-O between ITX and protic solvents are significantly strengthened in the electronically excited-state upon photoexcitation of the ITX hydrogen-bonded complexes. Interestingly, hydrogen bonding inhibits molecular vibration and eliminates self-quenching and atmospheric oxygen quenching, which effectively inhibits non-radiative processes and improves the efficiency of emission. All the calculated spectral features are in good agreement with the spectral results recorded in experiments. This demonstrates that the ground state and excited state of the hydrogen-bonded ITX complexes presented here can well delineate in different solvents. This work provides a theoretical basis for the further development of the application of thioxanthone compounds.

在这项工作中，通过光谱和计算化学方法在质子溶剂中研究了氢键对 2-异丙基噻吨酮激发态机制的影响。单氢键和双氢键两种模型为ITX-溶剂配合物的光物理性质提供了基础，激发态氢键的研究为ITX的单重态和三重态的发射提供了理论基础。我们证明了 ITX 和质子溶剂之间的分子间氢键 C=O...HO 在 ITX 氢键配合物的光激发下在电子激发态显着增强。有趣的是，氢键抑制了分子​​振动并消除了自淬灭和大气氧淬灭，有效抑制非辐射过程，提高发射效率。所有计算出的光谱特征与实验记录的光谱结果非常吻合。这表明这里介绍的氢键 ITX 复合物的基态和激发态可以很好地描绘在不同的溶剂中。该工作为进一步开发噻吨酮类化合物的应用提供了理论依据。