3-苄氧羰基四氢噻唑-2-硫酮的晶体结构与量子化学研究

苄氧羰酰氯与四氢噻唑-2-硫酮在三乙胺存在下反应生成了3-苄氧羰基四氢噻唑-2-硫酮。在甲醇中培养了标题化合物单晶,用X射线衍射法进行了结构表征。晶体结构属三斜晶系,P1间群,晶体学参数:a=0.6274(2)nm,b=0.7340(3)nm,c=1.2976(4)nm;α=100.73(3)°,β=94.53(3)°,γ=103.28(3)°,Z=2,M_μ=4.30cm^-1.分子中的>C=O与>C=S基团处于C(4)-N-C(1)键的同侧,为顺式。用PM₃分子轨道方法研究了该化合物的电子结构,得到电荷和键序分布以及前线轨道等性质。

Crystal Structure and Quantum Chemical Study of the 3-Benzyloxycarbonyl-1,3-thiazolidine-2-thione

The title compound was synthesized by reaction of benzyloxycarbonyl chloride and 1,3-thiazolidine-2-thione in the presence of Et₃N. The crystal structure was determined by Xray diffraction technique. The crystal is triclinic, space group P1 with a=0.6274(2) nm, b=0.7340(3) nm, c=1.2976(4) nm; α=100.73(3)°, β=94.53(3)°, γ=103.28(3)°, V=0.5667(3) nm³, Z=2. The >C=O and >C=O groups in the molecule are located in the same sides of C(4)-N-C(1) bonds with cis configuration. The electronic structure, the distribution of calculated net charges and bond orders, and the nature of the near frontier orbital were studied by PM3 molecular orbital method.