α-溴代丙酰氯与四氢噻唑-2-硫酮衍生物的反应及量子化学研究

Studies on the Reaction and Quantum Chemistry of Thiazolidine 2 thione and ( R ) Thiazolidine 2 thione 4 carboxylic Ethyl Ester with α Bromopropylchloride

α－溴代丙酰氯分别同四氢噻唑－２－硫酮及（Ｒ）－四氢噻唑－２－硫酮－４－羧酸乙酯反应得到四氢噻唑－２－α－溴代丙酰硫酯２ａ及光学活性４－乙氧羰基四氢噻唑－２－α－溴代丙酰硫酯２ｂ．用半经验的量子化学ＰＭ３方法研究了反应物和产物的电子结构和反应的焓变，得到反应物１ａ异构化的过渡态．

Thiazolidine 2 α bromopropyonyl thiol ester 2a and optically active ( R ) thiazolidine 4 ethoxy carbonyl 2 α bromopropyonyl thiol ester 2b were perpared by the reaction of α bromopropyonyl chloride with thiazolidine 2 thione and ( R ) thiazolidine 2 thione 4 carboxylic ethyl ester. The electronic structures of products and reactants were studied by molecular orbital PM3 method. The reaction enthalpies of products and the transition state of reactant 1a were obtained.