| 147199-78-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 147199-78-8
• 化学式: C₁₇H₂₂N₆O₂S₂
• 分子量: 406.533
• InChiKey: PPSMPTLPXBRDFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  27.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  100.92
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 nickel(II) acetate tetrahydrate 以 乙醇 、 水 为溶剂， 以70%的产率得到
  参考文献：
  名称：

  Thioether-ligated nickel. Synthesis, x-ray crystal structure and redox behaviour of complexes of hexadentate ligands incorporating thioether and triazene-1-oxide functions

  摘要：

  The hexadentate ligands RN(O)NNHC6H4S(CH2)3SC6H4NHN(O)NR (H-2L1: R = Me; H-2L2: R = Prn; general abbreviation H-2L) and their nickel(II) complexes, [NiL1] and [NiL2]+, have been synthesized. The X-ray structure of [NiL1] has revealed the presence of a severely distorted NiN2O2S2 coordination sphere with longer than normal Ni-S distances: 2.494(4) and 2.526(3) angstrom. The low symmetry of the ligand field is reflected in large splittings of octahedral v1 and v2 bands. In dichloromethane solution the nickel(III)-nickel(II) redox couple is observable cyclic voltammetrically and the E1/2 values are: [NiL1]+ = 0.74 and [NiL2] = 0.75 V (vs SCE). Frozen (77 K) solutions of the electrogenerated nickel(III) species display rhombic EPR spectra: g1 = 2.195, g2 = 2.145, g3 = 2.038 for [NiL1]+; g1 = 2.199, g2 = 2.138, g3 = 2.035 for [NiL2]+. The g1 and g2 parameters for each complex can be considered as split components of g(perpendicular-to) of the idealized geometry affording the inequality g(perpendicular-to) > g(parallel-to), which corresponds to an effective axial elongation and (d(z)2)1 ground state.

  DOI：

  10.1016/s0277-5387(00)81726-x

文献信息

• Synthesis, structure and metal redox of a family of copper complexes derived from hexadentate ligands incorporating thioether and triazene 1-oxide functions
  作者：Sujay Pattanayak、Partha Chakraborty、Swapan Kumar Chandra、Animesh Chakravorty

  DOI：10.1016/0277-5387(95)00348-7

  日期：1996.4

  afforded copper(II) complexes of type [CuL]. The X-ray structure of [CuL2] · reveals the presence of a distorted CUS2N2O2 coordination sphere which is strongly elongated along an OCuS axis. The axial and equatorial bond lengths are: CuS, 2.636(5) and 2.473(6) Å Cu0, 2.222(10) and 2.039(11) Å respectively. Both the CuN bonds, 1.939(13) and 1.904(12) Å lie on the equatorial plane. The structure is compared

  RN（O）NN（H）C 6 H 4 S（CH 2）x SC 6 H 4（H）NN（O）NR类型的六齿配体（H 2 L 1：R = Me，x = 2; H 2 L 2：R ＝ Ph，x＝ 2； H 2 L 3：R ＝ Me，x＝ 3；一般缩写H 2 L）提供[CuL]型的铜（II）配合物。[CuL 2 ]·的X射线结构表明存在扭曲的CUS 2 N 2 O 2沿OCuS轴强烈拉长的协调球。轴向和赤道键长分别为：CuS，2.636（5）和2.473（6）ÅCu0、2.222（10）和2.039（11）Å。CuN键1.939（13）和1.904（12）Å都位于赤道平面上。将其与不显示上述轴向伸长率的[ZnL 2 ]·进行比较。根据简单的角度重叠考虑，对发现进行了合理化。[CuL 2 ]·的EPR光谱具有g |; >克⊥，显示出孔就在于d X 2 - ÿ 2轨道。[CuL]配合物在二氯甲烷溶液中具有电活性，并且由于[Cu
• Chakraborty, Partha; Karmakar, Soma; Chandra, Swapan Kumar, Inorganic Chemistry, 1994, vol. 33, # 4, p. 816 - 822
  作者：Chakraborty, Partha、Karmakar, Soma、Chandra, Swapan Kumar、Chakravorty, Animesh

  DOI：——

  日期：——
• Binding of Thioether Sulfur to Trivalent Chromium. A Family of CrS2N2O2 Complexes Derived from Acyclic Ligands
  作者：Sujay Pattanayak、Diganta Kumar Das、Partha Chakraborty、Animesh Chakravorty

  DOI：10.1021/ic00130a026

  日期：1995.12

  The title complexes are of type [Cr(RxL)]ClO4 obtained from dithiaalkyl-substituted triazene 1-oxides [RN(O)NNHC6H4S](2)(CH2)(x) (H(2)RxL; R = Me, Ph; x = 2, 3), chromium(III) chloride tetrahydrate, and sodium perchlorate. We have here the first structurally characterized chromium(III)-thioether binding by an acyclic ligand.