Cu(2,6-bis(benzimidazolyl)pyridine)(H2O)(NCS)NO3 | 1227999-28-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: Cu(2,6-bis(benzimidazolyl)pyridine)(H2O)(NCS)NO3
• CAS: 1227999-28-1
• 化学式: C₂₀H₁₅CuN₆OS*NO₃
• 分子量: 512.996
• InChiKey: LOQDNYDVZZVILD-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

• 作为产物：
  描述：

  Cu(2,6-bis(benzimidazolyl)pyridine)(H2O)2(NO3)2 、 potassium thioacyanate 以 甲醇 、 水 、 乙腈 为溶剂， 生成 Cu(2,6-bis(benzimidazolyl)pyridine)(H2O)(NCS)NO3
  参考文献：
  名称：

  Copper(II) complex with tridentate N donor ligand: Synthesis, crystal structure, reactivity and DNA binding study

  摘要：

  Penta-coordinated mononuclear copper(II) complex of tridentate 2,6-bis-(benzimidazolyl)pyridine (L) formulated as [Cu(L)(H(2)O)(2)](NO(3))(2), 1 was synthesized and isolated in pure form. The complex was characterized by physico-chemical and spectroscopic methods, as well as single crystal X-ray diffraction analysis. The structural study shows the metal in a highly distorted square pyramidal geometry [trigonality index tau = 0.1425] that comprises two aqua molecules in the first coordination sphere. The crystal packing of 1 shows a 3D polymer formed through H-bonds involving aquo ligands, NH benzimidazole groups and nitrate anions. On reaction with pseudohalides in acetonitrile at ambient temperature complex 1 changed to mono cationic copper(II) derivatives [Cu(L)(X)(H(2)O)]NO(3) [X = SCN(-) (2a) and N(3)(-) (2b)]. These copper(II) complexes have been isolated from the reaction mixtures and characterized by physico-chemical and spectroscopic tools. The interaction of complex 1 with calf thymus DNA (CT-DNA) has been investigated by using absorption and emission spectral studies, the binding constant (K(b)) and the linear Stern-Volmer quenching constant (K(sv)) have been determined. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.01.022