2-氨基苯并噻唑的结构及激发态质子转移动力学  

Ground Structure and Excited State Proton Transfer Reaction of 2-Aminobenzothiazole

作　　者：魏馨 邓要亮 郑旭明[1] 赵彦英[1] WEI Xin;DENG Yaoliang;ZHENG Xuming;ZHAO Yanying(Department of Chemistry,School of Science,Zhejiang Sci-Tech University,Hangzhou 310018,China)

机构地区：[1]浙江理工大学理学院化学系

出　　处：《高等学校化学学报》2019年第8期1679-1685,共7页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:21473162,21273202)资助~~

摘　　要：通过傅里叶变换红外光谱(FTIR)、傅里叶变换拉曼(FT-Raman)和488 nm拉曼光谱,结合密度泛函理论(DFT)计算研究了2-氨基苯并噻唑(ABT)在晶态和溶剂中的二聚体结构,并解释了质子性溶剂中ABT二聚体与溶剂分子间的氢键作用.电子光谱实验揭示了ABT二聚体的光物理和光化学反应;紫外吸收和荧光发射光谱结果表明,溶剂、激发波长和pH值对ABT二聚件激发态衰变具有调控作用;含时密度泛函理论(TD-DFT)解释了ABT二聚体双荧光现象,提出了高激发态的质子转移机理.The ground state structure of 2-aminobenzothiazole(ABT) dimer was studied in solid and different solvents by Fourier transform infrared spectroscopy(FTIR), Raman spectra combined with density functional theory(DFT). Raman spectrum difference between dimer and solvent molecule in different proton solvents was explained by the hydrogen bonding interaction. Electron spectroscopic experiments further revealed the photophysical and photochemical reactions of dimers. Ultraviolet absorption and fluorescence emission spectra showed that the solvent and pH value may control the decay of higher excited states and excited state proton transfer process. Time-dependent density functional theory(TD-DFT) calculations explained the phenomenon of double fluorescence and explored initially the mechanism of double proton transfer in the excited state.

关 键 词：2-氨基苯并噻唑 拉曼光谱 荧光光谱 激发态质子转移 密度泛函理论 

分 类 号：O641[理学—物理化学]