[Cu(2,6-bis(benzimidazolyl)pyridine)(thiocyanate)Cl]·MeOH·H2O | 1400282-79-2

• 英文名称: [Cu(2,6-bis(benzimidazolyl)pyridine)(thiocyanate)Cl]·MeOH·H2O
• 英文别名: [Cu(bbp)(SCN)Cl]·MeOH·H2O
• CAS: 1400282-79-2
• 化学式: CH₄O*C₂₀H₁₃ClCuN₆S*H₂O
• 分子量: 518.486
• InChiKey: JHVWTGZRZPQSGD-UHFFFAOYSA-M

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：

  硫氰酸铵 、 甲醇 、 copper(II) choride dihydrate 、 1-[6-(苯并咪唑-1-基)吡啶-2-基]苯并咪唑 、 水 以 neat (no solvent) 为溶剂， 反应 5.0h， 以60%的产率得到[Cu(2,6-bis(benzimidazolyl)pyridine)(thiocyanate)Cl]·MeOH·H2O
  参考文献：
  名称：

  N- and S-bonded thiocyanate copper(II) complexes of 2,6-bis-(benzimidazolyl)pyridine – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

  摘要：

  The paper presents a combined experimental and computational study for two novel Cu(II) complexes of 2,6-bis(benzimidazolyl)pyridine. The compounds [Cu(bbp)(NCS)(SCN)]center dot MeOH (1) and [Cu(bbp)(SCN)CI] center dot MeOH center dot H2O (2) have been studied by IR, UV-Vis spectroscopy and single crystal X-ray analysis. The electronic spectra of 1 and 2 were analyzed and bands were assigned through the DFT/TDDFT procedures. Simultaneous existence of N- and S-coordinated thiocyanate groups makes the complex 1 a rare example of [Cu(N-N-N)(SCN)(2)] structures. The energetically unfavorable S-binding of the thiocyanate group is stabilized by inter-molecular hydrogen bonds between the N atom of the apical SCN- and the N-H proton of L ligand of an adjacent molecule. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.07.008