2-(1,3-benzodithiol-2-ylidene)-5-iodo-1,3-benzodithiole | 1413936-59-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二硫类化合物
• 英文名称: 2-(1,3-benzodithiol-2-ylidene)-5-iodo-1,3-benzodithiole
• CAS: 1413936-59-0
• 化学式: C₁₄H₇IS₄
• 分子量: 430.378
• InChiKey: AXIKYARWKDDSBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  101
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(1,3-benzodithiol-2-ylidene)-5-iodo-1,3-benzodithiole 、 三甲基乙炔基硅 在 copper(l) iodide 、 四(三苯基膦)钯 、 二异丙胺 作用下， 以40%的产率得到(2-(2-(benzo[d][1,3]dithiol-2-ylidene)benzo[d][1,3]dithiol-5-yl)ethynyl)trimethylsilane
  参考文献：
  名称：

  New Linear π-Conjugated Diruthenium Compounds Containing Axial Tetrathiafulvalene-acetylide Ligands

  摘要：

  Under the weak base conditions, diruthenium-(III) tetrakis-N,N'-dimethylbenzamidinate (DMBA) nitrate (Ru-2(DMBA)(4)(NO3)(2)) reacted with electroactive tetrathiafulvalene acetylene ligands, HC C-TTF1 (5-ethynyl-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)benzo[d][1,3]dithiole) and HC C-TTF2 (2-(5-ethynylbenzo[d][1,3]dithiol-2-ylidene)-benzo[d][1,3]dithiole), to afford new compounds trans-Ru-2(DMBA)(4)(C C-TTF1)(2) ( 1) and trans-Ru-2(DMBA)(4)(C C-TTF2)(2) (2), respectively. The trans orientation and the planar nature of the ethynyltetrathiafulvalene ligands around the Ru-2(III,III) core were supported by the single-crystal X-ray diffraction study of compound 1. Both compounds 1 and 2 and their TTF ligand precursors were characterized with the spectroscopic and voltammetric techniques, which revealed a minimal electronic interaction between the two TTF moieties within the same compound. The electronic structure of trans-Ru-2(DMBA)(4)(C C-TTF)(2) was analyzed based on a DFT calculation of a model compound, and the resultant distribution of valence MOs is consistent with the voltammetric results.

  DOI：

  10.1021/om300985z