(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  

Synthesis and Crystal Structure of (R)-N-Acetylthiazolidine-2-Thione-4-Carbonyl TT

作　　者：李叶芝[1] 郭纯孝[1] 郎美东[1] 赵晓刚[1] 黄化民[1] 

机构地区：[1]吉林大学化学系,长春130023

出　　处：《有机化学》1998年第2期124-129,共6页Chinese Journal of Organic Chemistry

基　　金：国家自然科学基金

摘　　要：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]_D^(20)+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分了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。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 Et3N. The crystal structure was determined by x - ray diffraction method. The crystal is rnonoclinic system,space group P21/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) nm3, Z = 4. The C = O and C = S group are located at the opposite sides of C(4) - N(1) -C(1) 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.

关 键 词：乙酰基 四氢噻唑 硫酮 甲酰TT 合成 晶体结构 

分 类 号：O626.12[理学—有机化学]