N-(1,3-噻唑-2-基)-1,2,3-苯并噻二唑-7-甲酰胺光谱与热力学性质

Theoretical Study of N-(1,3-thiazol-2-yl)-1,2,3-benzothiadiazole-7-carboxamide

采用密度泛函理论在B3LYP/6-311+G*水平上对该化合物可能的两种异构体进行分子几何结构优化和频率计算.结果表明,最稳定异构体分子的酰胺基团与噻唑环共平面,苯环与噻二唑环共平面,分子由两个共轭平面组成,其二面角为30°左右.并对其进行光谱和热力学性质的计算,得到红外和拉曼光谱,温度与热力学性质的关系式.

The molecular geometry optimization and frequency calculation of two isomer molecules have been carried out using density functional theory at the level of B3LYP/6-311＋G＊.The results show that the most stable isomer,whose amide group and thiazole ring are actually coplanar（and the same is true of the benzene ring and the Triazole Ring）,is made of two conjugate planes,with the dihedral angle of about 30°.The spectra and thermodynamic properties are calculated,which in turn produces the IR,Raman spectra and the relational expression of thermodynamic properties with temperature.