摘要
在吡啶存在下,由9-芴甲氧羰酰氯与四氢噻唑-2-硫酮反应得到3-(9-芴甲氧羰基)四氢噻唑-2-硫酮,产率为78.0%.用X射线衍射法测定晶体结构,属正交晶系,Pca2_1空间群,晶体学参数:α=0.9654(2),b=2.8032(1),c=0.6069(2)nm,Z=4.分子中的C=O与C=S基团`处在C(3)-N-C(4)键的同侧,为顺式结构.用PM3分子轨道方法研究该化合物的电子结构、电荷和键序分布、前线轨道性质.
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), 6 = 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1998年第7期655-661,共7页
Acta Chimica Sinica
基金
国家自然科学基金(29672012)
吉林大学超分子谱学与结构开放实验室资助课题
关键词
芴甲氧羰基
四氢噻唑硫酮
合成
晶体结构
FmocTT
3-(9-fluorenylmethoxycarbonyl)-1, 3-thiazolidine-2-thione, crystalline structure, electronic structure, frontier orbital
