合成并测试了四种噻唑偶氮试剂,用CNDO/2程序作了计算,经过构型优化,选择出两种可能的稳定构型(a,b),与金属离子配合时分别形成两个五元环(a)和一个六元环与一个四元环(b)。从前线轨道组成,原子净电荷和π轨道可极化率几方面说明,偶氮和噻唑的氮原子与金属离子有发生轨道控制和电荷控制两种作用的可能性,而氨基氮只能发生电荷控制作用。测试并分析了四种噻唑偶氮试剂的质子化机理。 Four kinds of thiazole azo reagent were synthesized and tested, and calculated by CNDO / 2 program. After optimization, two possible stable configurations (a, b) were selected, (A) and a six-membered ring and a four-membered ring (b). From the frontier orbital composition, the net atomic charge and the orbital polarisability, the azole and thiazole nitrogen atoms and metal ions have the possibility of trajectory control and charge control, while the amino nitrogen can only generate charge Control effect. Protonation mechanisms of four thiazolylazo agents were tested and analyzed.