某些噻唑偶氮苯酚类试剂结构与性能关系的理论研究

THEORETICAL STUDY ON THE RELATIONSHIPS BETWEEN PROPERTIES AND STRUCTURES IN SOME THIAZOLYAZO PHENOL AGENTS

噻唑偶氮试剂广泛应用于分析化学,近十来年发展较快,迄今已有170余种,但其结构和性能关系的理论研究报导较少。本文选取2-(2-噻唑偶氮)苯酚(简称TAP)及其九种甲基取代衍生物(见表1),用CNDO/2方法研究其结构与碱性关系,讨论这些试剂与金属离子螯合的可能位置,其结果和实验基本一致。计算分子构型所用TAP骨架取由文献,甲基用标准构型。原子编号见图1,计算在IBM PC/AT微机上完成。

We have studied the relationships between the basicities and the molecular structures in 2- (2'-thiazolylazo) phenol and its methyl derivatives by CNDO/2 method. The results are in agreement with experiments. We have also discussed the probably positions bonding with metal ions in these molecules according to the charge densities.