关键词: 3-苄氧羰基四氢噻唑-2-硫酮, 晶体结构, 电子结构, 前线轨道

Abstract: 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.

Key words: 3-Benzyloxycarbonyl-1,3-thiazolidine-2-thione, Crystalline structure, Electronic structure, Frontier orbital