中文摘要：

采用密度泛函理论在B3LYP／6—311＋G。水平上对N-异丙基-N’-（1,3-噻唑-2·基）-1，2，3-苯并噻二唑-7-甲脒分子进行了理论计算研究，得到分子的红外与拉曼光谱，电子吸收光谱以及不同温度下的热力学性质，为该类化合物构效关系的研究奠定了基础．计算结果表明，该分子结构中存在N—H…N分子内氢键，分子结构中存在较强的共轭效应，从而使分子较稳定．红外最强吸收峰出现在1663cm^-1，对应N—H的面内摇摆振动．分子具有较好的紫外光谱活性，其最大吸收在382nm，属于紫外可见光区，来源于HO-MO到LUMO的π→π^＊电子跃迁．随温度的升高，标准摩尔焓、标准摩尔熵、标准摩尔热容均呈二次函数增大．

英文摘要：

The theoretical calculation of N-Isopropyl-N＇-（1,3-thiazol-2-yl）- 1,2,3-Benzothiadiazole -7- Carboxamidine has been carried out by the density functional theory at B3LYP/6-311＋G^＊ level, and IR and Raman spectra, electron absorption spectra and thermodynamic properties under different temperature were also calculated. These results provided the basis for the study of their structure activity relationship. The computed results showed that the existence of intra-molecular hydrogen bond N--H…N and strong conjugate effect can make the title molecule more stable. The strongest IR absorption peak located at 1663 cm^-1 , corresponding N-H in-plane rocking vibrations. A good activity of the UV spectrum can be observed and the maximal absorption wavelength is obtained at 382 nm, belonging to UVvisible area, and the electron transition from HOMO to LUMO were π→π^＊. The standard molar heat capacity, standard molar entropy and standard molar enthalpy increased with temperature evidently as quadratic function.