摘要
（R）－N－乙酰四氢噻唑－2－硫酮－4－羧酸在三乙胺存在下同乙酰氯反应得到光学活性产物（R）－N－乙酰四氢噻唑－2－硫酮－4－羧酸．用半经验的量子化学方法研究反应物及产物的电子结构和反应热焓．
The N-acetylthiazolidine-2-thione-4 carboxylic acid, yield 73. 0%, [α]20D-6O. 15°was prepared by reaction of thiazolidine-2-thione-4-carboxylic acid [ (R )-TTCA ) ] with acetylchloride in the presence Et3N, under condition of mole ratio (R)-TTCA: CH3COCl:Et3N= 1: 1. 1: 1. 5, temperature - 10℃～ - 8℃, reaction time 4 h. The electronic struc-ture of products and reactants and reaction enthalpy were studied by molecular orbital PM3 method. The optimal configuration of title compound has been obtained. The distribution of net charges and bond orders have been calculated. The nature of electronic spectra has been discussed.
出处
《分子科学学报》
CAS
CSCD
1997年第4期237-241,共5页
Journal of Molecular Science
基金
国家自然科学基金
