tetra-n-butylammonium bis(2,3-thiophenedithiolate)nickelate(III) | 354131-98-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: tetra-n-butylammonium bis(2,3-thiophenedithiolate)nickelate(III)
• 英文别名: Ni(III) bis(thiophenedithiolate) tetrabutylammonium；nickel(3+);tetrabutylazanium;thiophene-2,3-dithiolate
• CAS: 354131-98-9
• 化学式: C₈H₄NiS₆*C₁₆H₃₆N
• 分子量: 593.674
• InChiKey: NFOZJQGGVACQCS-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  8.12
• 重原子数：
  32.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  二(五甲基环戊二烯基)六氟磷酸钴(III) 、 tetra-n-butylammonium bis(2,3-thiophenedithiolate)nickelate(III) 以 乙腈 为溶剂， 以34%的产率得到nickel(III) 2,3-thiophenedithiolate decamethylcobaltocinium
  参考文献：
  名称：

  Nickel Complexes Based on Thiophenedithiolate Ligands − Magnetic Properties of Metallocenium Salts

  摘要：

  The nickel complex nBu(4)N[Ni(alpha -tpdt)(2)] (2) (alpha -tpdt = 2,3-thiophenedithiolate) has been prepared and characterized. A salt of this monoanionic paramagnetic complex, [Fe(Cp*)(2)][Ni(alpha -tpdt)(2)] (3), was obtained with decamethylferrocene, crystallizing in the monoclinic space group P2(1)/a with a = 15.443(3), b = 10.237(1), c = 20.360(2) Angstrom, beta = 107.54(1)degrees, V = 3069.1(7) Angstrom (3), Z = 4. Its structure consists of alternating cationic and anionic layers, with short interlayer contacts defining alternating cation-anion chains. Magnetic characterization of 3 at low applied magnetic fields revealed an antiferromagnetic transition at T-N = 2.56 kappa. Below T-N, 3 displays a metamagnetic behaviour with a critical field of 0.07 T at 1.6 K. The magnetic properties of this compound are compared with those of the analogous salts with diamagnetic gold dithiolate [Fe(Cp*)(2)][Au(alpha -tpdt)(2)] (4), and diamagnetic decamethylcobaltocenium, [Co(Cp*)(2)][Ni(alpha -tpdt)(2)] (5), which are also reported. This comparison shows that the ferromagnetic interactions observed in 3 are due to cation-anion intrachain interactions.

  DOI：

  10.1002/1099-0682(200112)2001:12<3127::aid-ejic3127>3.0.co;2-a
• 作为产物：
  描述：

  5,6-Thieno[2,3-d]-1,3-dithiol-2-one 、 nickel(II) chloride hexahydrate 、 四丁基碘化铵 在 CH₃OK 作用下， 以 甲醇 为溶剂， 以89%的产率得到tetra-n-butylammonium bis(2,3-thiophenedithiolate)nickelate(III)
  参考文献：
  名称：

  Nickel Complexes Based on Thiophenedithiolate Ligands − Magnetic Properties of Metallocenium Salts

  摘要：

  The nickel complex nBu(4)N[Ni(alpha -tpdt)(2)] (2) (alpha -tpdt = 2,3-thiophenedithiolate) has been prepared and characterized. A salt of this monoanionic paramagnetic complex, [Fe(Cp*)(2)][Ni(alpha -tpdt)(2)] (3), was obtained with decamethylferrocene, crystallizing in the monoclinic space group P2(1)/a with a = 15.443(3), b = 10.237(1), c = 20.360(2) Angstrom, beta = 107.54(1)degrees, V = 3069.1(7) Angstrom (3), Z = 4. Its structure consists of alternating cationic and anionic layers, with short interlayer contacts defining alternating cation-anion chains. Magnetic characterization of 3 at low applied magnetic fields revealed an antiferromagnetic transition at T-N = 2.56 kappa. Below T-N, 3 displays a metamagnetic behaviour with a critical field of 0.07 T at 1.6 K. The magnetic properties of this compound are compared with those of the analogous salts with diamagnetic gold dithiolate [Fe(Cp*)(2)][Au(alpha -tpdt)(2)] (4), and diamagnetic decamethylcobaltocenium, [Co(Cp*)(2)][Ni(alpha -tpdt)(2)] (5), which are also reported. This comparison shows that the ferromagnetic interactions observed in 3 are due to cation-anion intrachain interactions.

  DOI：

  10.1002/1099-0682(200112)2001:12<3127::aid-ejic3127>3.0.co;2-a

文献信息

• Metallocenium Salts of Nickel Bis(α‐thiophenedithiolate) [M(Cp*) ₂ ][Ni(α‐tpdt) ₂ ] (M = Fe, Mn, Cr) – Metamagnetism and Magnetic Frustration
  作者：Dulce Belo、Joana Mendonça、Isabel C. Santos、Laura Cristina Jesus Pereira、Manuel Almeida、Juan J. Novoa、Concepció Rovira、Jaume Veciana、Vasco Gama

  DOI：10.1002/ejic.200800621

  日期：2008.12

  salts [M(Cp*)2][Ni(α-tpdt)2] [α-tpdt = 2,3-thiophenedithiolate; M = Fe (1), Mn (2), Cr (3)] were prepared. The crystal structure of 3 is similar to that previously reported for 1 and is composed of alternatinglayers each consisting of parallel mixed donor–acceptorD+A–D+A–D+A– chains, and the chains in adjacent layers are perpendicular. A similar crystal structure is expected to occur in 2. The McConnell

  电荷转移 (CT) 盐类 [M(Cp*)2][Ni(α-tpdt)2] [α-tpdt = 2,3-噻吩二硫醇盐；M=Fe(1)、Mn(2)、Cr(3)]进行制备。3 的晶体结构与之前报道的 1 相似，由交替层组成，每个层由平行的混合供体-受体 D+A-D+A-D+A- 链组成，相邻层中的链是垂直的。预计在 2 中会出现类似的晶体结构。使用 McConnell I 模型来分析该族化合物中的分子间磁耦合。预测的铁磁（FM）链内耦合和链间耦合（内和层间）中的反铁磁（AFM）耦合与实验结果非常吻合。这些化合物的磁性行为受 FM 相互作用支配，这归因于链内 FM DA 相互作用。新 CT 盐的低温磁性行为与先前报道的变磁性化合物 1 形成对比。虽然 CT 盐 3 在低至 1.6 K 时仍保持顺磁性，但 2 显示出受挫磁体的典型磁性行为，并且具有大约 10 的阻塞温度。4 K。对于这种化合物，磁挫败