1,9-bis-(3,5-dimethyl-1-pyrazolyl)-3,7-dithianonan-5-ol | 152864-43-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,9-bis-(3,5-dimethyl-1-pyrazolyl)-3,7-dithianonan-5-ol
• 英文别名: 1,3-Bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol
• CAS: 152864-43-2
• 化学式: C₁₇H₂₈N₄OS₂
• 分子量: 368.568
• InChiKey: BOSMKBLXSQTHBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  24
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1,9-bis-(3,5-dimethyl-1-pyrazolyl)-3,7-dithianonan-5-ol 、 nickel dichloride 在 triethyl formate 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Novel trinuclear and dinuclear nickel coordination compounds with a new pentadentate ligand. Crystal structures of [Ni3(bdnol)(EtOH)Cl5] and [Ni2(bdnol)Cl3]

  摘要：

  五元配体1,9-双(3,5-二甲基-1-吡唑基)-3,7-二噻吩-5-醇(Hbdnol)与氯化镍反应，生成独特的三核化合物[Ni3(bdnol)(EtOH)Cl5]，其中包含两个[NiNSOCl3]和一个[NiCl4OO′]扭曲八面体发色团，以及二核化合物[Ni2(bdnol)CI3]，其中包含两个[NiNSOCl2]扭曲三角双锥发色团。

  DOI：

  10.1039/c39930001746

文献信息

• Synthesis and Spectroscopy of Coordination Compounds of a Versatile Bridging Ligand. Molecular Structures of the Dinuclear Compounds [Co2(bdnol)(NCS)3], [Zn2(bdnol)Cl(NCS)2], and [Cu2(bdnol)(NO3)3] and of the Polymeric Copper(I) Compound [Cu2(Hbdnol)(NCS)2]
  作者：Elisabeth Bouwman、Paul Evans、Rudolf A. G. de Graaff、Huub Kooijman、Richard Poinsot、Pierre Rabu、Jan Reedijk、Anthony L. Spek

  DOI：10.1021/ic00129a015

  日期：1995.12

  The synthesis and characterization are described of transition metal coordination with the novel pentadentate ligand 1,9-bis(3,5-dimethyl-1-pyrazolyl)-3,7-dithia-5-nonanol (Hbdnol). Most of the compounds are of the general formula [M(2)(bdnol)X(3)]. n(solvent) with M = Co2+, Ni2+, CU2+, Zn2+ and Cd2+ and X(-) = Cl-. Br-, NO3-, and NCS-, Additionally, a polymeric copper(I) compound of the formula [Cu2H(bdnol)(NCS)(2)] and an unusual trinuclear nickel compound of the formula [Ni-3(bdnol)Cl-5(EtOH)]. 3EtOH are described. Hbdnol acts as a pentadentate ligand in all compounds; the alcohol group is generally dehydronated and bridging between the metal ions, except in the case of the Copper(I) compound, where the alcohol group is noncoordinating. Single crystals of [Co-2(bdnol)(NCS)(3)]. MeCN (A), [Zn-2(bdnol)Cl(NCS)(2)]. 1/2MeCN (B), [Cu-2(bdnol)(NO3)(3)] (C), and [Cu-2(Hbdnol)(NCS)(2)] (D) were used for X-ray structure determinations, [Co-2(bdnol)(NCS)(3)]. MeCN orthorhombic, space group Pnma, a = 17.7487(7) Angstrom, b = 20.095(2) Angstrom, c = 8.569(2) Angstrom, Z = 4, and T = 150 K: R(F) = 0.060, wR2 = 0.108 for 3606 reflections, [Zn-2(bdnol)Cl(NCS)(2)]. 1/2MeCN: monoclinic, space group P2(1), a = 8.7369(7) Angstrom, b = 16.416(1) Angstrom, c = 11.222(1) Angstrom, beta = 108.84(1)degrees, Z = 2, and T = 293 K; R(F) = 0.051, R(W) = 0.062 for 2983 reflections. [Cu-2(bdnol)(NO3)(3)]: triclinic, space group P-1. a = 8.012(4) Angstrom, b = 12.430(6), Angstrom, c = 13.702(16) Angstrom, alpha = 95.61(7)degrees, beta = 102.34(5), gamma = 97.46(5)degrees, Z = 2, and T = 293 K: R(F) = 0.042, R(W) = 0.041 for 3805 reflections. [Cu-2(Hbdnol)(NCS)(2)]: triclinic space group P-1 a = 9.241(4) Angstrom, b = 10.32(2) Angstrom, c = 15.27(1) Angstrom, alpha = 103.1(1)degrees, beta = 98.92(8)degrees, gamma = 113.85(5)degrees Z = 2, and T = 293 K; R(F) = 0.050, R(W) = 0.052 for 2999 reflections. The compounds were further characterized by IR, ligand field spectroscopy, EPR, and magnetic susceptibility measurements. The dinuclear compound [Ni-2(bdnol)Cl-3] shows a ferromagnetic intramolecular interaction J and an antiferromagnetic ordering between adjacent diners with interaction j. Using a model taking into account the zero-field splitting effect (D), the experimental data are shown to fit well with the calculated values J = 9.0 K, zj = -1.29 K, D = -0.22 K (1 K = 0.6951 cm(-1)), and g = 2.25. The behavior of the trinuclear [Ni-3(bdnol)Cl-5(EtOH)] hints toward ferromagnetic interactions with a transition to a long-range antiferrornagnetic order below 5.5 K. The properties of the latter suggest the presence of 1d or 2d arrangements of the magnetic moments. The dinuclear copper(II) compounds are strongly antiferromagnetically coupled: they are EPR silent at room temperature.