Theoretical Study of Thiazolyazo Reagents and Their Colorable Reaction

Four azo derivatives of dimethylthiazoly have been synthesised and computation on their electronic structures and spectralscopic properties has been done with a CNDO/2 program. With the aid of geometry optimization, two types of propobly stable structure have been chosen. Which combining with metal irons can form two five- number-ring or a six-number-ring and a four-number-ring respectively. From such aspects or frontier molecular orbitals and atomic net charge, the conclusion has been get that azo, thiazoly and amino nitrogen combining with metal irons having two different coordinate position. The mechanisms of the protonation behaviour or the reagents and complexes has been studied systemly.