4,5-bis(2′-cyanoethylsulfanyl)-4′,5′-dipropylthiotetrathiafulvalene | 476158-73-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二硫醇
• 英文名称: 4,5-bis(2′-cyanoethylsulfanyl)-4′,5′-dipropylthiotetrathiafulvalene
• 英文别名: 4,5-bis(2-cyanoethylthio)-4’,5’-bis(propylthio)tetrathiafulvalene；3-[[2-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile；3-[[2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• CAS: 476158-73-3
• 化学式: C₁₈H₂₂N₂S₈
• 分子量: 522.914
• InChiKey: DOSIKDDWJCXZPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  28
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  250
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  4,5-bis(2′-cyanoethylsulfanyl)-4′,5′-dipropylthiotetrathiafulvalene 在 cesium hydroxide 、 四丁基溴化铵 、 zinc(II) chloride 、 三光气 作用下， 以 甲醇 、 丙酮 、 四氢呋喃 为溶剂， 反应 0.75h， 以79%的产率得到2-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
  参考文献：
  名称：

  10.1080/10587250290101522

  摘要：

  DOI：

  10.1080/10587250290101522
• 作为产物：
  描述：

  4,5-bis(propylthio)-1,3-dithiole-2-thione 、 4,5-双(2-氰乙基硫代)-1,2-二硫醇-2-酮 在 三甲氧基磷 作用下， 生成 4,5-bis(2′-cyanoethylsulfanyl)-4′,5′-dipropylthiotetrathiafulvalene
  参考文献：
  名称：

  具有扩展的 TTF 二硫醇配体双（二正丙基硫代四硫富瓦烯二硫合）钯的钯配合物的合成、结构和物理性质

  摘要：

  制备了具有扩展 TTF 配体 (nBu4N)[Pd(C3-tdt)2] 和 [Pd(C3-tdt)2] 的新钯配合物，并确定了它们的晶体结构。(nBu4N)[Pd(C3-tdt)2] 的磁化率与 Bonner-Fisher 模型 (J=-16 K) 非常吻合，表明阴离子形成近似一维反铁磁链。中性 [Pd(C3-tdt)2] 是一种半导体，室温电导率约为。10-2 S·cm-1。

  DOI：

  10.1246/cl.2002.936

文献信息

• Syntheses, Structures and Physical Properties of Palladium Complexes with an Extended-TTF Dithiolate Ligand, Bis(di-<i>n</i>-propylthiotetrathiafulvalenedithiolato)palladate
  作者：Wakako Suzuki、Emiko Fujiwara、Akiko Kobayashi、Ami Hasegawa、Takeshi Miyamoto、Hayao Kobayashi

  DOI：10.1246/cl.2002.936

  日期：2002.9

  New palladium complexes with an extended-TTF ligand, (nBu4N)[Pd(C3-tdt)2] and [Pd(C3-tdt)2] were prepared and their crystal structures were determined. The magnetic susceptibility of (nBu4N)[Pd(C3-tdt)2] gave good agreement with the Bonner-Fisher model (J=−16 K), suggesting anions form approximately a one-dimensional antiferromagnetic chain. Neutral [Pd(C3-tdt)2] was a semiconductor with a room temperature

  制备了具有扩展 TTF 配体 (nBu4N)[Pd(C3-tdt)2] 和 [Pd(C3-tdt)2] 的新钯配合物，并确定了它们的晶体结构。(nBu4N)[Pd(C3-tdt)2] 的磁化率与 Bonner-Fisher 模型 (J=-16 K) 非常吻合，表明阴离子形成近似一维反铁磁链。中性 [Pd(C3-tdt)2] 是一种半导体，室温电导率约为。10-2 S·cm-1。
• Spin Crossover and Field‐Induced Single‐Molecule Magnet Behaviour in Co(II) Complexes Based on Terpyridine with Tetrathiafulvalene Analogues
  作者：Siham Tiaouinine、Jessica Flores Gonzalez、Bertrand Lefeuvre、Thierry Guizouarn、Marie Cordier、Vincent Dorcet、Lakehmici Kaboub、Olivier Cador、Fabrice Pointillart

  DOI：10.1002/ejic.202100247

  日期：2021.6.25

  2 : 1 (ligand : metal) complexes of formula [Co(L1)2](NO3)2 (2) and [Co(L1)2](BF4)2 (3) displayed thermal spin crossover transition while the 1 : 1 complexes of formula [CoCl2(L1)](DMF)2 (4), [CoBr2(L1)] ⋅ (DMF) (5), [CoCl2(L2)] ⋅ (DMF) ⋅ 0.5(Et2O) (6) and [CoBr2(L2)] ⋅ (DMF) (7) displayed slow magnetic relaxation through either Raman or Raman/Direct combination processes. A relationship between the structure

  两个新的基于 TTF 的配体，包括三联吡啶部分 (L 1 =4-(4'-Methyl-phenyl-2,2 : 6',2''-terpyridine -4-ylmethylthio)-5-(2-cyanoethylthio)-4 ',5'-双(甲硫基)四硫富烯和L 2 =4-(4'-甲基-苯基-2,2 : 6',2''-三联吡啶-4-基甲硫基)-5-(2-氰基乙硫基)- 4',5'-双（丙硫基）四硫富烯）已合成，七个相关的单核配合物被分离为单晶。式[Co(L 1 ) 2 ](NO 3 ) 2  ( 2 ) 和[Co(L 1 ) 2 ](BF 4 ) 2  ( 3 )的2:1(配体：金属)配合物) 显示出热自旋交叉跃迁，而式 [CoCl 2 ( L 1 )](DMF) 2  ( 4 ), [CoBr 2 (L 1 )] ⋅ (DMF) ( 5 ), [CoCl 2 ( L 2 )] ⋅ (DMF)
• A Pt(II) complex with both a phenanthroline and a tetrathiafulvalene-extended dithiolate ligand: Synthesis, crystal structure, electrochemical and spectroscopic properties
  作者：Chunyang Jia、Jie Ding、Shi-Xia Liu、Gaël Labat、Antonia Neels、Andreas Hauser、Silvio Decurtins

  DOI：10.1016/j.poly.2013.02.064

  日期：2013.5

  The reaction of 4,5-bis(2'-cyanoethylsulfanyl)-4',5'-dipropylthiotetrathiafulvalene with [Pt(phen)Cl-2] (phen = 1,10-phenanthroline) with CsOH as base in CH3OH-THE affords the target complex I in 44% yield. This complex crystallizes in the monoclinic space group P2(1)/c, M = 790.01, a = 12.1732(12), b = 15.851(2), c = 14.5371(16) angstrom, beta = 107.693(12)degrees, V = 2672.4(5) angstrom(3) and Z = 4. It undergoes two reversible single-electron oxidation and two irreversible reduction processes. An intense electronic absorption band at 15200 cm(-1) (658 nm) in CH2Cl2 is assigned to the intramolecular mixed metal/ligand-to-ligand charge transfer (LLCT) from a tetrathiafulvalene-extended dithiolate-based HOMO to a phenanthroline-based LUMO. This band shifts hypsochromically with increasing solvent polarity. Systematic changes in the optical spectra upon oxidation allow precise tuning of the oxidation states of 1 and reversible control over its optical properties. Irradiation of 1 at 15625 cm(-1) (640 nm) in glassy solution below 150K results in emission from the (LLCT)-L-3 excited state. GRAPHICS (C) 2013 Elsevier Ltd. All rights reserved.
• 10.1080/10587250290101522
  作者：Kimura, Shinya、Kurai, Hiroyuki、Mori, Takehiko

  DOI：10.1080/10587250290101522

  日期：——