(R)-N-乙酰基-四氢噻唑-2-硫酮-4-甲酰TT的合成及其晶体结构

由N-乙酰(R)-四氢噻唑-2-硫酮-4-羧酸在三聚氯氰及三乙胺存在下与四氢噻唑-2-硫酮反应得到标题化合物，α]^2^0~D +11.18°。用X射线衍射法测得其晶体结构，属单斜晶系，空间群为P2~1/c。晶体学数据：a=0.9959(4)nm，b=1.1469(4)nm，c=1.1108(3)nm，β=92.72(3)°，V=1.2673(8)nm^3，Z=4。分子中两个C=O基，两个C=S基团处于C(1)-N(1)-C(4)及C(6)-N(2)-C(7)键两侧呈反式。用PM3分子轨道方法研究了该化合物的电子结构，电荷和键序分布，得到该化合物前线轨道性质。

Synthesis and crystal structure of (R)-N-acetylthiazolidine- 2-thione-4-carbonyl TT

The title compound was synthesized by the reaction of (R)-N-acetylthiazolidine-2-thione-4-carboxlic acid with 1,3-thiazolidine- 2-thione in the presence of cyanuryl chloride (CC) and Et~3N. The crystal structure was determined by X-ray diffraction method. The crystal is monoclinic system, space group P2~1/c, with a=0.9959(4)nm, b=1.1469(4)nm, c=1.1108(3)nm, β=92.72(3)°, V=1.2673(8)nm^3, Z=4. The C=O and C=S group are located at the opposite sides of C(1)-N(1)-C(4) and C(6)-N(2)-C(7) bonds. 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 electronic spectra was discussed.