Effect of Solvent Polarity on Excited-State Double Proton Transfer Process of 1,5-Dihydroxyanthraquinone  

溶剂极性对1,5-二羟基蒽醌分子双质子转移过程的影响

作　　者：Zheng-Ran Wang Li-Xia Zhu Xing-Lei Zhang Bo Li Yu-Liang Liu Yong-Feng Wan Qi Li Yu Wan Hang Yin Ying Shi 王正然;朱丽霞;张星蕾;栗博;刘昱良;万永凤;李崎;万钰;尹航;石英(吉林大学原子与分子物理研究所,长春130012)

机构地区：[1]Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China

出　　处：《Chinese Journal of Chemical Physics》2022年第2期289-294,I0002,共7页化学物理学报（英文）

基　　金：supported by the National Basic Research Program of China(No.2019YFA0307701);the National Natural Science Foundation of China(No.11874180);the Young and Middle-aged Scientific and Technological Innovation leaders and Team Projects in Jilin Province(No.20200301020RQ)。

摘　　要：The excited-state double proton transfer(ESDPT)properties of 1,5-dihydroxyanthraquinone(1,5-DHAQ)in various solvents were investigated using femtosecond transient absorption spectroscopy and the DFT/TDDFT method.The steady-state fluorescence spectra in toluene,tetrahydrofuran(THF)and acetonitrile(ACN)solvents presented that the solvent polarity has an effect on the position of the ESDPT fluorescence emission peak for the 1,5-DHAQ system.Transient absorption spectra show that the increasing polarity of the solvent accelerates the rate of excited state dynamics.Calculated potential energy curves analysis further verified the experimental results.The ESDPT barrier decreases gradually with the increase of solvent polarity from toluene,THF to ACN solvent.It is convinced that the increase of solvent polarity can promote the occurrence of the ESDPT dynamic processes for the 1,5-DHAQ system.This work clarifies the mechanism of the influence of solvent polarity on the ESDPT process of 1,5-DHAQ,which provides novel ideas for design and synthesis of new hydroxyanthraquinone derivatives.

关 键 词：Density functional theory Time-dependent density functional theory Femtosecond transient absorption spectrum Solvent polarity Excited-state double proton transfer Hydroxyanthraquinone compound 

分 类 号：O625.463[理学—有机化学]