一个硫脲Schiff碱化合物的实验和量子化学研究

Experimental and Quantum Chemical Studies on A Schiff Base Containing Thiocarbamide Group

合成了一个硫脲Schiff碱化合物,并对其进行了红外、核磁、紫外和单晶X-射线衍射表征.标题化合物的量子化学研究在密度泛函B3LYP/6-31G*水平上进行,在优化构型的基础上,计算了它的电荷分布和热力学函数.理论计算的结果和实验数据进行了对比,显示了二者的一致相关性.

A Schiff Base derivative containing thiocarbamide group has been synthesized and characterized by IR, UV, ^1H NMR and X-ray diffraction. Quantum chemical calculations have been performed at B3LYP/6-31G ^＊ level of theory. Based on the optimized geometry, the thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between property and temperature have also been obtained. Both of the experimental and theoretical calculational results have been compared and they support each other.