N-取代苯甲酰基-N’-取代苯基硫脲的荧光性研究

Study on fluorescence properties of the N-4-chlorobenzoyl-N'-4-chlorophenylthiourea

合成并用FT-IR和核磁共振方法表征了一系列N-取代苯甲酰基-N’-取代苯基硫脲的结构.研究了该系列化合物的紫外吸收光谱和荧光发射光谱.发现该类化合物产生强烈的Stock’s位移的原因是由于分子内氢键的存在.溶剂的极性对荧光强度和Stock’s位移有影响.量子化学密度泛函(DFT)理论对分子基态结构进行优化,PM3单组态相互作用方法(CIS)计算单分子态的电子发射光谱,结果与实验值有很好的吻合.

A series of N-substituted benzoyl-N＇-substituted phenylthiourea was synthesized, The methods of FT- 1R and NMR spectra have been employed to determine the structures of the title compounds. And their fluores cence properties were investigated by theoretic and experimental methods. The Stock＇ s efficiency was results from the existence of intra-molecular hydrogen bond. The ground state structure of the title compound was optimized using DF＇T（B3LYP） methods at the level of 6-31G. The predicted electronic spectra with PM3/CIS methods have good agreement with experimental results.