关键词: (R)-四氢噻唑2-硫酮-4-羧酸, 晶体结构, 电子结构, 前线轨道

Abstract: The title compound with [α]_D²⁰-87. 5°and yield 66% was prepared by the reaction of L-cysteine hydrochloride monohydrate and carbondisulfide in the presence of sodium hy-droxide and cupric sulfate hydrate. The crystal structure was determined by X-ray diffraction method. The crystal is orthorhombic system, space group Pz₁z₁z₁, a=0.5029(2) nm, b=0. 7749(5) nm, c=1. 6300(5) nm, V=0. 6350(5) nm³, z=4. The electronic structure of the title compound was studied by molecular orbital PM3 method- The nature of the near frontier orbital and distribution of the calculated net charges and bond orders were obtained.The active site was described.

Key words: (R)-Thiazolidine-2-thione-4-carb acid, Crystal structure, Electronic structure, Frontier orbital