对苯并噻唑衍生物激发态分子内质子转移的理论研究  

The Theoretical Study of Intramolecular Proton Transfer in Excited State of Benzothiazole Derivatives with Acetonitrile Solvent was Investigated

作　　者：管延隆 鞠丽平[1] Guan Yan-long;Ju Li-ping(Shenyang University of Aeronautics and Astronautics,Shenyang Liaoning 110000,China)

机构地区：[1]沈阳航空航天大学,辽宁沈阳110000

出　　处：《江西化工》2023年第4期75-77,共3页Jiangxi Chemical Industry

摘　　要：首先,通过研究苯并噻唑衍生物N-(3-(苯并[d]噻唑)-2-基)-4-(羟基苯基)苯甲酰胺荧光团(HBTBC)激发态分子在乙腈溶剂中氢键的几何参数变化发现,氢键在第一激发态(S1)时增强。其次,在光诱导激发下,通过乙腈溶剂中HBTBC主分子轨道的能隙以及质子受体和供体周围的电荷转移发现,电荷转移促进了HBTBC的质子转移反应。最后,通过分析势能曲线变化及过渡态数据明确了乙腈溶剂能够促进HBTBC化合物的激发态分子内质子转移(ESIPT)。By studying the geometric parameters of the excited-state molecules of benzothiazole derivative N-(3-(benzo[d]thiazole)-2-yl)-4-(hydroxyphenyl)benzamide fluorophore(HBTBC)in acetonitrile,it is found that the hydrogen bond is enhanced in the first excited state(S1).Then,under the light-induced excitation,it was found that charge transfer promoted the proton transfer reaction of HBTBC through the energy gap of the main molecular orbital of HBTBC in acetonitrile solvent and the charge transfer around the proton acceptor and donor.Finally,by analyzing the change of potential energy curve and transition state data,it is clear that acetonitrile solvent can promote the excited intramolecular proton transfer mechanism(ESIPT)of HBTBC compounds.

关 键 词：激发态分子内质子转移 分子内氢键 前沿分子轨道 势能曲线。 

分 类 号：O626.25[理学—有机化学]