关键词: 噻唑 P, 硫酮, 芴 P, 晶体结构, Ｘ射线衍射分析, 吡啶, 羰基化合物, 电子结构

The title compound (FmocTT) was synthesized by reacting 9-fluorenylmethoxycarbonyl chloride with 1, 3-thiazolidine-2-thione in the presence of pyridine. The crystal structure of FmocTT was determined by X-ray diffraction method. The crystal is orthorhombic system, space group Pca21 with a=0.9654(2), b=2.8032(1), c=0.6069(2)nm, Z=4. The C=O and C=S groups are located in the same sides of C(3)-N-C(4) bond, with cis-configuration. The electronic structure of the title compound was studied by PM3 molecular orbital method. Nature of the near frontier orbital and distribution of the calculated net charges and bond orders were obtained.

Key words: THIAZOLE P, THIOKETONE, FLUORENE P, CRYSTAL STRUCTURE, X-RAY DIFFRACTION ANALYSIS, PYRIDINE, CARBONYL COMPOUNDS, ELECTRONIC STRUCTURE