bis(propylenedithio tetrathiafulvalenedithiolate)nickel | 202921-52-6

• 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: bis(propylenedithio tetrathiafulvalenedithiolate)nickel
• 英文别名: [Ni(propylenedithiotetrathiafulvalenedithiolate)2]
• CAS: 202921-52-6
• 化学式: C₁₈H₁₂NiS₁₆
• 分子量: 800.039
• InChiKey: LMGROSXFAHWUFP-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  10.58
• 重原子数：
  35.0
• 可旋转键数：
  0.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  16.0

反应信息

• 作为产物：
  描述：

  2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dithiolate;nickel(3+);tetramethylazanium 、 barium trithiocarbonate 以 乙醚 、 乙腈 为溶剂， 生成 bis(propylenedithio tetrathiafulvalenedithiolate)nickel
  参考文献：
  名称：

  Origin of the High Electrical Conductivity of Neutral [Ni(ptdt)₂] (ptdt^2- = propylenedithiotetrathiafulvalenedithiolate):  A Route to Neutral Molecular Metal

  摘要：

  A novel neutral nickel complex molecule with the extended TTF dithiolato ligand. propylene-dithiotetrathiafulvalenedithiolate [ptdt(2-) = (S8C9H6)(2-)], was synthesized. In the [Ni(ptdt)(2)] crystal. [Ni(ptdt)(2)] molecules form one-dimensional columns along the a axis, having short intermolecular transverse S ... S contacts. The crystal exhibited an extremely high electrical conductivity (7 S cm(-1)) at room temperature as a neutral molecular crystal. High-pressure resistivity measurements were made up to 72 kbar, which revealed that the resistivity could not be suppressed by applying high pressure unlike the usual highly conducting low-dimensional organic conductors. The tight-binding band structure calculation indicated that the HOMO (highest occupied molecular orbital) and the LUMO (lowest unoccupied molecular orbital) formed "crossing bands", whose Fermi surfaces tended to vanish due to the HOMO-LUMO interactions. Only very small electron and hole pockets appeared in the Fermi surface due to the transverse interactions between neighboring columns. On the basis of these analyses, the requirements for the development of molecular metals composed of single molecules are discussed.

  DOI：

  10.1021/ja9921017

文献信息

• Some Air-stable Unsymmetrical Nickel 1,2-Dithiolenes with Extended Tetrathiafulvalenedithiolato Ligands
  作者：George C. Papavassiliou、George C. Anyfantis、Ioannis B. Koutselas

  DOI：10.1515/znb-2007-1203

  日期：2007.12.1

  The air-stable unsymmetrical complexes Ni(dt)(dmit), Ni(dt)(dmio), Ni(tmdt)(dmit), Ni(tmdt)(dmio), Ni(etdt)(dmit), Ni(etdt)(dmio), Ni(ptdt)(dmit), and Ni(ptdt)(dmio) (where dmit is 1,3-dithiol-2-thione-4,5-dithiolate, dmio is 1,3-dithiol-2-one-4,5-dithiolate, dt is tetrathiafulvalendithiolate, tmdt is trimethylenetetrathiafulvalenedithiolate, etdt is ethylenedithiotetrathiafulvalenedithiolate, and ptdt is propylenedithiotetrathiafulvalenedithiolate) were prepared and characterized analytically, electrochemically and spectroscopically. In the solid state, the compounds exhibit optical absorption edges between 0.70 and 0.82 eV. Their LUMO and HOMO levels occur at ca. 4.5 and 5.3 eV, respectively.

  稳定于空气中的非对称配合物包括Ni（dt）（dmit），Ni（dt）（dmio），Ni（tmdt）（dmit），Ni（tmdt）（dmio），Ni（etdt）（dmit），Ni（etdt）（dmio），Ni（ptdt）（dmit）和Ni（ptdt）（dmio）（其中dmit是1,3-二硫代-2-硫代恶唑-4,5-二硫酸盐，dmio是1,3-二硫代-2-酮-4,5-二硫酸盐，dt是四硫富瓦烯二硫酸盐，tmdt是三亚甲基四硫富瓦烯二硫酸盐，etdt是乙烯二硫富瓦烯二硫酸盐，ptdt是丙烯二硫富瓦烯二硫酸盐），已被制备并进行了分析，电化学和光谱学表征。在固态下，这些化合物的光学吸收边缘在0.70至0.82电子伏特之间。它们的LUMO和HOMO能级分别出现在约4.5和5.3电子伏特。