4-[(6,7-benzo-2-methylthio-TTF-3-yl)thio]-3,5-dimethylpyrazole | 1110615-79-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-[(6,7-benzo-2-methylthio-TTF-3-yl)thio]-3,5-dimethylpyrazole
• 英文别名: 4-[[2-(1,3-benzodithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]-3,5-dimethyl-1H-pyrazole
• CAS: 1110615-79-6
• 化学式: C₁₆H₁₄N₂S₆
• 分子量: 426.697
• InChiKey: SFBJLVIANPLVGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  181
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  五羰基氯铼(I) 、 4-[(6,7-benzo-2-methylthio-TTF-3-yl)thio]-3,5-dimethylpyrazole 以 甲苯 为溶剂， 以86%的产率得到ReCl(CO)3(4-[(6,7-benzo-2-(methylthio)-TTF-3-yl)thio]-3,5-dimethylpyrazole)2
  参考文献：
  名称：

  Syntheses, Structures, and Properties of Tricarbonyl (Chloro) Rhenium(I) Complexes with Redox-Active Tetrathiafulvalene−Pyrazole Ligands

  摘要：

  A series of new tetrathiafulvalene-substituted 3,5-dimethylpyrazole ligands, 4-[{2,6,7-tris(methylthio)TTF-3-yl}thio]-3,5-dimethylpyrazole (MTSPz*, Pz* = 3,5-dimethylpyrazole, 4a), 4-[[6,7-benzo-2(methylthio)-TTF-3-yl}thio]-3,5-dimethylpyrazole (BTSPz*, 4b), 4-[{6,7-(ethylenedithio)-2-(methylthio)TTF-3-yl}thio]-3,5-dimethylpyrazole (ETSPz*, 4c) and 4-[16,7-(propylenedithio)-2-(methylthio)-TTF-3-yl}thio]-3,5-dimethylpyrazole (PTSPz*, 4d), have been prepared by an efficient synthetic route. Further coordination reactions of the respective ligands with Re(CO)(5)Cl afford new rhenium(I) tricarbonyl chloro complexes, ClRe(CO)(3)(MTSPz*)(2) (5a), ClRe(CO)(3)(BTSPZ*)(2) (5b), ClRe(CO)(3)(ETSPz*)(2) (5c) and ClRe(CO)(3)(PTSPz*)(2) (5d). The crystal structures of the ligand 4d and complexes 5b-d have been determined by X-ray crystallography, showing nearly planar TTF units in these compounds, and the distorted octahedral geometry in all complexes. The absorption spectra and multiredox behaviors of these new compounds (4a-d, 5a-d) have been studied, and are rationalized based on density functional theory. The results suggest that the novel redox-active tetrathiafulvalene-pyrazole ligands are useful for the syntheses of new metal complexes.

  DOI：

  10.1021/om800919u

文献信息

• Syntheses, Structures, and Properties of Tricarbonyl (Chloro) Rhenium(I) Complexes with Redox-Active Tetrathiafulvalene−Pyrazole Ligands
  作者：Wei Liu、Jing Xiong、Yong Wang、Xin-Hui Zhou、Ru Wang、Jing-Lin Zuo、Xiao-Zeng You

  DOI：10.1021/om800919u

  日期：2009.2.9

  A series of new tetrathiafulvalene-substituted 3,5-dimethylpyrazole ligands, 4-[2,6,7-tris(methylthio)TTF-3-yl}thio]-3,5-dimethylpyrazole (MTSPz*, Pz* = 3,5-dimethylpyrazole, 4a), 4-[[6,7-benzo-2(methylthio)-TTF-3-yl}thio]-3,5-dimethylpyrazole (BTSPz*, 4b), 4-[6,7-(ethylenedithio)-2-(methylthio)TTF-3-yl}thio]-3,5-dimethylpyrazole (ETSPz*, 4c) and 4-[16,7-(propylenedithio)-2-(methylthio)-TTF-3-yl}thio]-3,5-dimethylpyrazole (PTSPz*, 4d), have been prepared by an efficient synthetic route. Further coordination reactions of the respective ligands with Re(CO)(5)Cl afford new rhenium(I) tricarbonyl chloro complexes, ClRe(CO)(3)(MTSPz*)(2) (5a), ClRe(CO)(3)(BTSPZ*)(2) (5b), ClRe(CO)(3)(ETSPz*)(2) (5c) and ClRe(CO)(3)(PTSPz*)(2) (5d). The crystal structures of the ligand 4d and complexes 5b-d have been determined by X-ray crystallography, showing nearly planar TTF units in these compounds, and the distorted octahedral geometry in all complexes. The absorption spectra and multiredox behaviors of these new compounds (4a-d, 5a-d) have been studied, and are rationalized based on density functional theory. The results suggest that the novel redox-active tetrathiafulvalene-pyrazole ligands are useful for the syntheses of new metal complexes.