{hydrotris(3,5-dimethyl-1-pyrazolyl)borate}dioxomolybdenum(VI)OMe | 90858-40-5

• 英文名称: {hydrotris(3,5-dimethyl-1-pyrazolyl)borate}dioxomolybdenum(VI)OMe
• CAS: 90858-40-5
• 化学式: C₁₆H₂₅BMoN₆O₃
• 分子量: 456.164
• InChiKey: PHFJJHAKDUBSFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  {hydrotris(3,5-dimethyl-1-pyrazolyl)borate}dioxomolybdenum(VI)OMe 、 水 在 PPh₃ 作用下， 以 甲苯 为溶剂， 生成 MoO(OH)(hydrotris(3,5-dimethylpyrazol-1-yl)borate)OMe
  参考文献：
  名称：

  Dioxomolybdenum(VI) Complexes of Tripodal Nitrogen-Donor Ligands: Syntheses and Spectroscopic, Structural, and Electrochemical Studies, Including the Generation of EPR-Active Molybdenum(V) Species in Solution

  摘要：

  The dioxo-Mo(VI) complexes LMoO(2)X [L = hydrotris(3,5-dimethylpyrazol-1-yl)borate (L(a)), hydrotris(3-isopropylpyrazol-1-yl)borate (L(b)), hydrotris(3,5-dimethyl-1,2,4-triazol-1-yl)borate (L(c)); X = Cl, Br, NCS, OMe, Oft, OPh, SPri, SPh, SCH(2)Ph] have been synthesized and characterized by spectroscopic and structural methods. The infrared spectra of the complexes exhibit nu(MoO2) bands at 940-920 and 910-890 cm(-1), and the H-1 NMR spectra are indicative of molecular C-s symmetry in solution. The X-ray crystal structures of three complexes are reported. L(a)MoO(2)(SPh): monoclinic space group P2(1)/c, a = 18.265(6) Angstrom, b = 8.110(3) Angstrom, c = 18.299(3) Angstrom, beta = 117.06(2)degrees, V = 2414(1) Angstrom(3) with Z = 4. L(b)MoO2(OMe): monoclinic space group C2/c, a = 30.365(4) Angstrom, beta = 8.373(1) Angstrom, c = 19.646(2) Angstrom, beta = 113.28(1)degrees, V = 4588(1) Angstrom(3) with Z = 8. L(c)MoO(2)(SPh): orthorhombic space group P2(1)2(1)2(1), a = 7.9302(13) Angstrom, b = 16.627(2) Angstrom, c = 17.543(2) Angstrom, V = 2313.1(9) Angstrom(3) with Z = 4. The structures were refined by full-matrix least-squares procedures to R values of 0.043, 0.027, and 0.039, respectively. The mononuclear complexes feature facially tridentate N-donor ligands, mutually cis oxo and X ligands, and distorted octahedral geometries, The alkoxy and thiolate complexes undergo a reversible, one-electron reduction to form the corresponding dioxo-Mo(V) anions [LMo(V)O(2)X](-). The requirements for reversible, one-electron electrochemical reduction of dioxo-Mo(VI) complexes appear to be (i) minimal conformational change, restricting substitution trans to the oxo groups, upon reduction and (ii) a steric or electrostatic barrier to the close approach and dinucleation of the reduced species. A number of oxo-hydroxo-Mo(V) complexes of the type LMo(V)O-(OH)X were generated by protonation of the anions [LMo(V)O2X](-). Chemical reduction by Bu(4)(n)NSH results in the sequential generation of [LMo(V)O(2)X](-) and [LMo(V)O(2)X](-) anions (except for X = OPh, SPh, and SPri, when only [LMo(V)O(2)X](-) is formed). The Mo(V) complexes have been characterized by EPR spectroscopy.

  DOI：

  10.1021/ic00128a005
• 作为产物：
  描述：

  三(3,5-二甲基-1-吡唑基)硼氢化钾 以 N,N-二甲基甲酰胺 为溶剂， 生成 {hydrotris(3,5-dimethyl-1-pyrazolyl)borate}dioxomolybdenum(VI)OMe
  参考文献：
  名称：

  Roberts, Sue A.; Young, Charles G.; Kipke, Cary A., Inorganic Chemistry, 1990, vol. 29, # 19, p. 3650 - 3656

  摘要：

  DOI：