phenazinium tetrafluoroborate | 195153-61-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: phenazinium tetrafluoroborate
• 英文别名: Phenazin-5-ium;tetrafluoroborate
• CAS: 195153-61-8
• 化学式: BF₄*C₁₂H₉N₂
• 分子量: 268.021
• InChiKey: RWGNNOJQDHXBBQ-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  27
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tetrabutylammonium bis(1,3-dithiole-2-thione-4,5-dithiolate)niccolate(III) 、 phenazinium tetrafluoroborate 以 not given 为溶剂， 生成 [phenazinium][Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2]3
  参考文献：
  名称：

  Synthesis and Characterization of [Acridinium][Ni(dmit)₂]₃ and [Phenazinium][Ni(dmit)₂]₃ (dmit = 2-Thioxo-1,3-dithiole-4,5-dithiolate)

  摘要：

  Electro-oxidation of a solution of [AcrH][Ni(dmit)(2)] (AcrH = acridinium; dmit = 2-thioxo-1,3-dithiole-4,5-dithiolate) yields black crystals of [AcrH][Ni(dmit)(2)](3) (1). Black crystals of [PheH][Ni(dmit)(2)](3) (2) (PheH = phenazinium) are obtained by slow interdiffusion of solutions of PheHBF(4) and [Bu4N][Ni(dmit)(2)]. Crystals of 1 are monoclinic, of space group C2/c, with a = 39.124(3) Angstrom, b = 6.4777(5) Angstrom, c = 20.621(1) Angstrom, beta = 110.55(1)degrees, and Z = 4. Crystals of 2 are triclinic, of space group P (1) over bar, with a = 5.7795(6) Angstrom, b = 12.056(1) Angstrom, c = 19.041(1) Angstrom, alpha = 71.98(1)degrees, beta = 89.47(1)degrees, gamma = 77.99(1)degrees, and Z = 1. The crystal structures of the two compounds are very different. In compound 2, regular stacks of slightly dimerized Ni(dmit)(2) units are found and short S ... S interactions are found in two dimensions. Compound 1, however, shows stacks built from trimers of Ni(dmit)(2) units, which are rotated 30 degrees toward each other, forming a ''spanning overlapping mode''. Short S ... S interactions are found in all three dimensions. Compound 1 shows a room-temperature conductivity of 45 S.cm(-1) and metallic conductivity behavior from room temperature down to 0.4 K. No superconductivity is observed at high pressures of 8 and 13 kbar. Compound 2 shows a room-temperature conductivity of 4 S.cm(-1) and semimetallic conductivity behavior from room temperature down to 100 K. The measured conductivity behaviors are in good agreement with the results obtained from band-structure calculations according to a tight-binding model and including Coulomb repulsion.

  DOI：

  10.1021/ic970347b

文献信息

• Studies on the structure and conduction mechanism of (Acrd)[Au(mnt)₂]_2.7and (Phenz)[Au(mnt)₂]₃molecular single crystals
  作者：Hafiz Rashad Hafiz

  DOI：10.1002/pssa.200421425

  日期：2006.4

  acridinium (Acrd) and phenazinium (Phenz) molecular conductors with a single anion of maleonitriledithiolato aurate (Au(mnt)2) were obtained by electrochemical crystallization. The Acrd single crystal was found to have a non-stoichiometric composition donor (D):acceptor (A) = 1:2.7, whereas the Phenz single crystal was found to have a stoichiometric composition D:A = 1:3. Crystal structure analysis revealed

  通过电化学结晶获得了两个准一维吖啶鎓(Acrd) 和吩嗪鎓(Phnz) 分子导体，其具有单阴离子马来腈二硫醇基金酸盐(Au(mnt)2)。发现 Acrd 单晶具有非化学计量组成供体 (D): 受体 (A) = 1:2.7，而发现 Phenz 单晶具有化学计量组成 D:A = 1:3。晶体结构分析表明，前者为单斜晶格，a=9.26，b=7.63，c=27.76，β=104.8，Z=2，后者为单斜晶格，a=17.06，b=14.46，c= 28.30，β = 108.3，Z = 6。由于卫星反射的出现表明正弦调制结构，假设 Acrd 自由基与阴离子亚晶格形成交替堆叠。验证了Phenz单晶采用阴离子亚晶格无序的阳离子堆叠。结果得到 FTIR 光谱和循环伏安法测量的支持。发现 Phenz 晶体的室温直流电导率比 Acrd 晶体高约两个数量级。为 Phenz 晶体提出了准一维传导机制，但传统的最近邻跳跃机制被证明最能描述