[Zr(N,N'-bis(neo-pentyl)-ortho-phenylenediamido)2] | 1019659-70-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Zr(N,N'-bis(neo-pentyl)-ortho-phenylenediamido)2]
• CAS: 1019659-70-1
• 化学式: C₃₂H₅₂N₄Zr
• 分子量: 584.016
• InChiKey: GQNLTWPRLBCGJW-UHFFFAOYSA-N

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：

  四氢呋喃 、 [Zr(N,N'-bis(neo-pentyl)-ortho-phenylenediamido)2] 以 not given 为溶剂， 生成 Zr(N,N'-bis(neo-pentyl)-ortho-phenylenediamido)2(THF)
  参考文献：
  名称：

  π^•−π^• Bonding Interactions Generated by Halogen Oxidation of Zirconium(IV) Redox-Active Ligand Complexes

  摘要：

  The new complex, [Zr(pda)(2)](n) (1, pda(2-) = N,N-'-bis(neo-pentyl)-ortho-phenylenediamide, n = 1 or 2), prepared by the reaction of 2 equiv of pdaLi(2) with ZrCl4, reacts rapidly with halogen oxidants to afford the new product ZrX2(disq)(2) (3, X = Cl, Br, I; disq(-) = NAr-bis(neo-pentyl)-ortho-diiminosemiquinonate) in which each redox-active ligand has been oxidized by one electron. The oxidation products 3a-c have been structurally characterized and display an unusual parallel stacked arrangement of the disq(-) ligands in the solid state, with a separation of similar to 3 angstrom. Density functional calculations show a bonding-type interaction between the SOMOs of the disq- ligands to form a unique HOMO while the antiboncling linear combination forms a unique LUMO. This orbital configuration leads to a closed-shell-singlet ground-state electron configuration (S = 0). Temperature-dependent magnetism measurements indicate a low-lying triplet excited state at similar to 750 cm(-1). In solution, 3a-c show strong disq(-)-based absorption bands that are invariant across the halide series. Taken together these spectroscopic measurements provide experimental values for the one- and two-electron energies that characterize the pi-stacked bonding interaction between the two disqligands.

  DOI：

  10.1021/ja077337m
• 作为产物：
  描述：

  氯化锆(IV) 、 N,N'-dineopentyl-o-phenylenediamine dilithium salt 以 苯 为溶剂， 以82%的产率得到[Zr(N,N'-bis(neo-pentyl)-ortho-phenylenediamido)2]
  参考文献：
  名称：

  π^•−π^• Bonding Interactions Generated by Halogen Oxidation of Zirconium(IV) Redox-Active Ligand Complexes

  摘要：

  The new complex, [Zr(pda)(2)](n) (1, pda(2-) = N,N-'-bis(neo-pentyl)-ortho-phenylenediamide, n = 1 or 2), prepared by the reaction of 2 equiv of pdaLi(2) with ZrCl4, reacts rapidly with halogen oxidants to afford the new product ZrX2(disq)(2) (3, X = Cl, Br, I; disq(-) = NAr-bis(neo-pentyl)-ortho-diiminosemiquinonate) in which each redox-active ligand has been oxidized by one electron. The oxidation products 3a-c have been structurally characterized and display an unusual parallel stacked arrangement of the disq(-) ligands in the solid state, with a separation of similar to 3 angstrom. Density functional calculations show a bonding-type interaction between the SOMOs of the disq- ligands to form a unique HOMO while the antiboncling linear combination forms a unique LUMO. This orbital configuration leads to a closed-shell-singlet ground-state electron configuration (S = 0). Temperature-dependent magnetism measurements indicate a low-lying triplet excited state at similar to 750 cm(-1). In solution, 3a-c show strong disq(-)-based absorption bands that are invariant across the halide series. Taken together these spectroscopic measurements provide experimental values for the one- and two-electron energies that characterize the pi-stacked bonding interaction between the two disqligands.

  DOI：

  10.1021/ja077337m