zinc(II)(pivalate)2(H2O)2 | 1307746-75-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: zinc(II)(pivalate)2(H2O)2
• 英文别名: Zinc pivalate dihydrate；zinc;2,2-dimethylpropanoate;dihydrate
• CAS: 1307746-75-3
• 化学式: C₁₀H₂₂O₆Zn
• 分子量: 303.671
• InChiKey: KOFRVZCEIFUBDR-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.09
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  82.3
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  zinc(II)(pivalate)2(H2O)2 以 甲醇 为溶剂， 生成 [zinc(II)(μ2-κ1O:κ1O'-O2C(t-Bu))2(3,4-lutidine)]2
  参考文献：
  名称：

  Effects of steric/basic properties of Lewis bases on the degree of aggregation of zinc(II) pivalate complexes

  摘要：

  A triangular [Zn-3(mu(3)-OH)(OC(O)Bu-t)(mu(2)-kappa O-1:kappa O-1'-(O2CBu)-Bu-t)(4)(3,5-lutidine)(3)] (1), a paddlewheel based dinuclear [Zn(mu(2)-kappa O-1:kappa O-1'-(O2CBu)-Bu-t)(2)L](2) [L = 2,4-lutidine (2), 3,4-lutidine (3), and 2,3-lutidine (4)] and an hourglass based linear trinuclear [Zn-3(l mu(2)-kappa O-1:kappa O-1'-(O2CBu)-Bu-t)(6)(pyridine)(2)] (5) complexes were synthesized to understand the role of subtle steric/basic properties of Lewis bases on the degree of aggregation of the products. The mononuclear Zn(OC(O)Bu-t)(2)center dot 2H(2)O was also prepared in order to probe the origin of the mu(3)-OH moiety in complex 1. Complexes 1-5 and Zn(OC(O)Bu-t)(2)center dot 2H(2)O were characterized by microanalytical, IR, TGA/DTA, solution (H-1 and C-13) NMR, solid-state cross-polarization magic angle spinning (CP-MAS) C-13 NMR, mass spectral data and single crystal X-ray diffraction data. Complex 1 represents the first example of a discrete trinuclear zinc(II) carboxylate complex that contains a [Zn-3(mu(3)-OH)](5+) core with zinc atoms in three distinct geometries namely a distorted tetrahedral, trigonal bipyramidal, and octahedral. A plausible mechanism for the formation of complexes 1-5 was explained with the aid of point zero charge (pzc) model. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.01.040
• 作为产物：
  描述：

  hydrozincite 、 水 、 三甲基乙酸 以 甲醇 、 水 为溶剂， 以91%的产率得到zinc(II)(pivalate)2(H2O)2
  参考文献：
  名称：

  Effects of steric/basic properties of Lewis bases on the degree of aggregation of zinc(II) pivalate complexes

  摘要：

  A triangular [Zn-3(mu(3)-OH)(OC(O)Bu-t)(mu(2)-kappa O-1:kappa O-1'-(O2CBu)-Bu-t)(4)(3,5-lutidine)(3)] (1), a paddlewheel based dinuclear [Zn(mu(2)-kappa O-1:kappa O-1'-(O2CBu)-Bu-t)(2)L](2) [L = 2,4-lutidine (2), 3,4-lutidine (3), and 2,3-lutidine (4)] and an hourglass based linear trinuclear [Zn-3(l mu(2)-kappa O-1:kappa O-1'-(O2CBu)-Bu-t)(6)(pyridine)(2)] (5) complexes were synthesized to understand the role of subtle steric/basic properties of Lewis bases on the degree of aggregation of the products. The mononuclear Zn(OC(O)Bu-t)(2)center dot 2H(2)O was also prepared in order to probe the origin of the mu(3)-OH moiety in complex 1. Complexes 1-5 and Zn(OC(O)Bu-t)(2)center dot 2H(2)O were characterized by microanalytical, IR, TGA/DTA, solution (H-1 and C-13) NMR, solid-state cross-polarization magic angle spinning (CP-MAS) C-13 NMR, mass spectral data and single crystal X-ray diffraction data. Complex 1 represents the first example of a discrete trinuclear zinc(II) carboxylate complex that contains a [Zn-3(mu(3)-OH)](5+) core with zinc atoms in three distinct geometries namely a distorted tetrahedral, trigonal bipyramidal, and octahedral. A plausible mechanism for the formation of complexes 1-5 was explained with the aid of point zero charge (pzc) model. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.01.040