| 312702-20-8

• 分子结构分类: 有机化合物 - 有机磷化合物
• CAS: 312702-20-8
• 化学式: C₂₀H₄₄O₁₂V₂
• 分子量: 578.445
• InChiKey: PHIRYZAPOUVSMY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  生成
  参考文献：
  名称：

  钒酸酯VO(OR)3的合成、结构和反应：酯交换和与草酸的反应

  摘要：

  The reaction of tert.-Butyl Vanadate VO(O-tert.-Bu)(3) (1) with H2C2O4 in the primary alcohols ethanol and propanol results in the formation of (ROH)(RO)(2)OVV-(C2O4)(VO)-O-V(OR)(2)(HOR) (with R = C2H5 2 and R = C3H7 3). Compounds 2 and 3 are the first structurally characterized neutral, binuclear oxo-oxalato-complexes with pentavalent vanadium. The two vanadium atoms are connected by a bisbidentate oxalate group. The {VO6} coordination at each vanadium site is completed by a terminal oxo group, an alcohol ligand and two alcoxide groups. The binuclear molecules are connected to chains by hydrogen bonding. In the case of 2 a reversible isomorphic phase transition in the temperature range of -90 degrees C to -130 degrees C is observed. From methanolic solution the polymeric Methyl Vanadate (1)(infinity)[VO(OMe)(3)] (4) was obtained by transesterification. A report on the crystal structures of 1, 2 and 3 as well as a redetermination of the structure of 4 is given.Crystal data 1, orthorhombic, Cmc2(1), a = 16.61(2) Angstrom, b = 9.274(6) Angstrom, c = 10.784(7) Angstrom, V = 1662(2) Angstrom(3), Z = 4, d(c) = 1.144 gcm(-1); 2 (-90 degrees C), monoclinic, I2/a, a = 33.502(4) Angstrom, b = 7.193(1) Angstrom, c = 15.903(2) Angstrom und beta = 143.060(3)degrees, V = 2303(1) Angstrom(3), Z = 3. d(c) = 1.425 gcm(-1); 2 (-130 degrees C), monoclinic, I2/a, a = 33.274(4) Angstrom, b = 7.161(1) Angstrom, c = 47.554(5) Angstrom, beta = 142.798(2)degrees, V = 6851(1) Angstrom(3), Z = 12, d(c) =1.438 gcm(-1); Angstrom, triklinic, P (1) over bar, a = 9.017(5) Angstrom, b = 9.754(5) Angstrom, c = 16.359(9) Angstrom, alpha = 94.87(2)degrees, beta = 93.34(2)degrees, gamma = 90.42(2)degrees, V = 1431(1) Angstrom(3), Z = 2, d(c) = 1.340 gcm(-1); 4, triklinic, P (1) over bar, a = 8.443(2) Angstrom, b = 8.545(2) Angstrom, c = 9.665(2) Angstrom, alpha = 103.202(5)degrees, beta = 96.476(5)degrees gamma = 112.730(4)degrees, V = 610.2(2) Angstrom(3), Z = 4, d(c) = 1.742 gcm(-1).

  DOI：

  10.1002/1521-3749(200010)626:10<2125::aid-zaac2125>3.0.co;2-r
• 作为产物：
  描述：

  丙醇 、 tert-butyl orthovanadate 、 草酸 以 丙醇 为溶剂， 生成
  参考文献：
  名称：

  钒酸酯VO(OR)3的合成、结构和反应：酯交换和与草酸的反应

  摘要：

  The reaction of tert.-Butyl Vanadate VO(O-tert.-Bu)(3) (1) with H2C2O4 in the primary alcohols ethanol and propanol results in the formation of (ROH)(RO)(2)OVV-(C2O4)(VO)-O-V(OR)(2)(HOR) (with R = C2H5 2 and R = C3H7 3). Compounds 2 and 3 are the first structurally characterized neutral, binuclear oxo-oxalato-complexes with pentavalent vanadium. The two vanadium atoms are connected by a bisbidentate oxalate group. The {VO6} coordination at each vanadium site is completed by a terminal oxo group, an alcohol ligand and two alcoxide groups. The binuclear molecules are connected to chains by hydrogen bonding. In the case of 2 a reversible isomorphic phase transition in the temperature range of -90 degrees C to -130 degrees C is observed. From methanolic solution the polymeric Methyl Vanadate (1)(infinity)[VO(OMe)(3)] (4) was obtained by transesterification. A report on the crystal structures of 1, 2 and 3 as well as a redetermination of the structure of 4 is given.Crystal data 1, orthorhombic, Cmc2(1), a = 16.61(2) Angstrom, b = 9.274(6) Angstrom, c = 10.784(7) Angstrom, V = 1662(2) Angstrom(3), Z = 4, d(c) = 1.144 gcm(-1); 2 (-90 degrees C), monoclinic, I2/a, a = 33.502(4) Angstrom, b = 7.193(1) Angstrom, c = 15.903(2) Angstrom und beta = 143.060(3)degrees, V = 2303(1) Angstrom(3), Z = 3. d(c) = 1.425 gcm(-1); 2 (-130 degrees C), monoclinic, I2/a, a = 33.274(4) Angstrom, b = 7.161(1) Angstrom, c = 47.554(5) Angstrom, beta = 142.798(2)degrees, V = 6851(1) Angstrom(3), Z = 12, d(c) =1.438 gcm(-1); Angstrom, triklinic, P (1) over bar, a = 9.017(5) Angstrom, b = 9.754(5) Angstrom, c = 16.359(9) Angstrom, alpha = 94.87(2)degrees, beta = 93.34(2)degrees, gamma = 90.42(2)degrees, V = 1431(1) Angstrom(3), Z = 2, d(c) = 1.340 gcm(-1); 4, triklinic, P (1) over bar, a = 8.443(2) Angstrom, b = 8.545(2) Angstrom, c = 9.665(2) Angstrom, alpha = 103.202(5)degrees, beta = 96.476(5)degrees gamma = 112.730(4)degrees, V = 610.2(2) Angstrom(3), Z = 4, d(c) = 1.742 gcm(-1).

  DOI：

  10.1002/1521-3749(200010)626:10<2125::aid-zaac2125>3.0.co;2-r