potassium tetrakis(3-isopropylpyrazol-1-yl)borate | 119009-97-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: potassium tetrakis(3-isopropylpyrazol-1-yl)borate
• CAS: 119009-97-1
• 化学式: C₂₄H₃₆BN₈*K
• 分子量: 486.513
• InChiKey: MXUMEPGFYUZCSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  34.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  71.28
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  potassium tetrakis(3-isopropylpyrazol-1-yl)borate 、 zinc(II) sulfate 在 CH₃COOH 作用下， 以 氯仿 、 水 为溶剂， 生成
  参考文献：
  名称：

  Highly selective extraction of Cu(II) and Zn(II) using [B(3-iPrpz)4]− (iPrpz=isopropylpyrazolyl)

  摘要：

  The solvent extraction of first-series transition metal ions {n(II), Fe(II), Co(II), Ni(II), Cu(II) and Zn(Il)}with [B(3-iPrpz)4](-)(iPrpz = isopropylpyrazolyl) is reported. Although the previously reported tetrakis(pyrazolyl)borates, [B(PZ)(4)](-) and [B(3-Mepz)(4)](-), quantitatively extracted all the studied transition metal ions, [B(3-iPrpZ)(4)](-) extracted only Cu(II) and Zn(II). In order to elucidate the origin of the selectivity, the structures of the extracted species, [B(3-iPrPZ)(4)](2)Zn (1) and [B(3-iPrpZ)(4)]Cu(OCOCH3) (2), were determined by single-crystal X-ray diffraction. Complex 1 has a tetrahedral geometry with each ligand having bidentate coordination. Complex 2 has a distorted square pyramidal geometry with [B(3-iPrpz)(4)](-) having tridentate coordination and the acetate anion having asymmetric bidentate coordination. These structures of the extracted species are different from those of the previously studied tetrakis(pyrazolyl)borates, which are octahedral A(2)M with each ligand having tridentate coordination (A(-) = tetrakis(pyrazolyl)borate, M2+ = first-series transition metal ion). Because the bulky isopropyl groups at the 3-position of the pyrazolyl ring prevent octahedral geometry, the other metal ions cannot form stable and extractable complexes with [B(3-iPrpZ)(4)](-). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2003.11.017
• 作为产物：
  描述：

  钾硼氢 、 3-异丙基吡唑 以 melt 为溶剂， 以62%的产率得到potassium tetrakis(3-isopropylpyrazol-1-yl)borate
  参考文献：
  名称：

  Trofimenko, Swiatoslaw; Calabrese, Joseph C.; Domaille, Peter J., Inorganic Chemistry, 1989, vol. 28, # 6, p. 1091 - 1101

  摘要：

  DOI：

文献信息

• Syntheses and Cadmium-113 NMR Studies of Five-Coordinate Complexes with CdN5, CdN3O2, and CdN3S2 Central Cores. Solid State Structures of [HB(3-Phpz)3]Cd[H2B(3,5-Me2pz)2] and [HB(3,5-Me2pz)3]Cd[S2CN(Et)2] (pz = Pyrazolyl)
  作者：Daniel L. Reger、Sheila M. Myers、Scott S. Mason、Arnold L. Rheingold、Brian S. Haggerty、Paul D. Ellis

  DOI：10.1021/ic00124a014

  日期：1995.9

  The reaction of CdCl2 with equimolar amounts of K[HB(3,5-Me(2)pz)(3)] (pz = pyrazolyl) and K[H2B(3,5-Me(2)pz)(2)] or K[HB(3-Phpz)(3)] and either K[H2B(pz)(2)] or K[H2B(3,5-Me(2)pz)(2)] yields, respectively, the five-coordinate complexes [HB(3,5-Me(2)pz)(3)]Cd[H2B(3,5-Me(2)pz)(2)] (1), [HB(3-Phpz)(3)]Cd[H2B(pz)(2)] (2), and [HB(3-Phpz)(3)]Cd[H2B(3,5-Me(2)pz)(2)] (3). The structure of 3 has been characterized in the solid state by X-ray crystallography. The complex has a square pyramidal arrangement of the nitrogen donor atoms about cadmium. Solution state H-1 NMR studies indicate that this geometry is retained in solution. Complexes 1-3 show solution Cd-113 NMR resonances in the range delta 193.6-224.3 ppm (vs Cd(ClO4)(2)). The complexes containing the [HB(3-Phpz)(3)](-) ligand have the more shielded resonances. This range overlaps the region observed for poly(pyrazolyl)borate complexes with CdN6 inner cores (delta 94.0-221.1 ppm). Six complexes with a CdN3O2 inner core of the formula [HB(3-Phpz)(3)]Cd[(RCO)(2)CH] (R = Bu(t), Ph, CF3), [HB(3-Bu(t)pz)(3)]Cd[(Bu(t)CO)(2)CH], [B(3-Pr(i)pz)(4)]Cd[(Bu(t)CO)(2)CH], and [HB(3-Bu(t)pz)(3)]Cd(CH3CO2) have been prepared by the reaction of CdCl2 or Cd(NO3)(2) and the appropriate ligand salts. These complexes show solution Cd-113 NMR resonances in the range delta 141.8-179.8 ppm, with the [(Bu(t)CO)(2)CH](-) ligand complexes the most deshielded and [HB(3-Phpz)(3)]Cd[(CF3CO)(2)CH] the most shielded. Two complexes with N3S2 inner cores, [HB(3,5-Me(2)pz)(3)]Cd[Et(2)NCS(2)] (10) and [HB(3-Phpz)(3)]Cd[Et(2)NCS(2)] (11), have been prepared. The structure of 10 has been determined by X-ray crystallography. The donor atoms are arranged about cadmium in an irregular five-coordinate geometry. Complex 10 shows a solution Cd-113 signal at delta 265.7 and 11 at 237.5 ppm. Crystal data: [HB(3-Phpz)(3)]Cd[H2B(3,5-Me(2)pz)(2)], triclinic, P (1) over bar, a = 11.713(3) Angstrom b = 12.785(3) Angstrom, c = 12.922(4) Angstrom, alpha = 102.57(3)degrees, beta = 104.53(3)degrees, gamma = 91.83(4)degrees, V = 1821(9) Angstrom(3), Z = 2, T = 298 K, R(F) = 3.74%; [HB(3,5-Me(2)pz)(3)]Cd[Et(2)NCS(2)], monoclinic, P2(1)/c, a = 16.707(7) Angstrom, b = 8.197(5) Angstrom, c = 20.280(11) Angstrom, beta = 111.06(4)degrees, V = 2584(5) Angstrom(3), Z = 4, T = 296 K, R(F) = 3.70%.