| 3-(9-芴甲氧羰基)四氢噻唑-2-硫酮的合成及其晶体结构 |
| |
| 引用本文： | 李叶芝,郭纯孝,胡学山,杜莉萍,黄化民.3-(9-芴甲氧羰基)四氢噻唑-2-硫酮的合成及其晶体结构[J].化学学报,1998,56(7):655-661. |
| |
| 作者姓名： | 李叶芝 郭纯孝 胡学山 杜莉萍 黄化民 |
| |
| 作者单位： | 吉林大学化学系 |
| |
| 基金项目： | 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 |
| |
| 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, Pca21空间群, 晶体学参数:a=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。
|
| 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 |
| 修稿时间： | 1997年2月25日 |
Synthesis and crystal structure of 3-(9-fluorenylmethoxycarbonyl)-1, 3-thiazolidine-2-thione |
| |
| LI Ye-Zhi,GUO Chun-Xiao,HU Xue-shan,DULi Ping,HUANG Hua-Min.Synthesis and crystal structure of 3-(9-fluorenylmethoxycarbonyl)-1, 3-thiazolidine-2-thione[J].Acta Chimica Sinica,1998,56(7):655-661. |
| |
| Authors: | LI Ye-Zhi GUO Chun-Xiao HU Xue-shan DULi Ping HUANG Hua-Min |
| |
| Abstract: | 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. |
| |
| Keywords: | 3-(9-fluorenylmethoxycarbonyl)-1 3-thiazolidine-2-thione crystalline structure electronic structure frontier orbital |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
| 点击此处可从《化学学报》下载免费的PDF全文 |
|
