fac-[ReBr(CO)₃(2,6-bis(benzimidazol-2'-yl)pyridine-k²N¹N²)] | 210772-46-6

• 英文名称: fac-[ReBr(CO)₃(2,6-bis(benzimidazol-2'-yl)pyridine-k²N¹N²)]
• CAS: 210772-46-6
• 化学式: C₂₂H₁₃BrN₅O₃Re
• 分子量: 661.488
• InChiKey: YIGIHIFHBFGTCO-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：

  2,6-双(2-苯并咪唑基)吡啶 、 五羰基溴铼(I) 以 甲醇 为溶剂， 反应 15.0h， 以77%的产率得到fac-[ReBr(CO)₃(2,6-bis(benzimidazol-2'-yl)pyridine-k²N¹N²)]
  参考文献：
  名称：

  Pyridylbenzimidazole based Re(i)(CO)₃ complexes: antimicrobial activity, spectroscopic and density functional theory calculations

  摘要：

  基于吡啶基苯并咪唑的单核和双核Re（i）三羰基配合物对革兰氏阳性细菌表现出抗菌活性。通过单重态和三重态的TDDFT计算，分别将最低能量跃迁分配给MLCT和MLCT/3IL。

  DOI：

  10.1039/c9ra01566c

文献信息

• Synthesis and dynamic NMR studies of Rhenium(I) tricarbonyl bromide complexes of benzimidazolylpyridine ligands. Crystal structure of [ReBr(CO)3{2,6-bis(1′,5′,6′-trimethylbenzimidazol-2′-yl)pyridine}]
  作者：Andrew Gelling、Keith G. Orrell、Anthony G. Osborne、Vladimir Šik、Michael B. Hursthouse、David E. Hibbs、K.M. Abdul Malik

  DOI：10.1016/s0277-5387(98)00082-5

  日期：1998.1

  Pentacarbonylbromorhenium(I) reacted with 2,6-bis(benzimidazol-2'-yl)pyridine (bbip), 2,6-bis(1'-methylbenzimidazol-2'-yl)pyridine (bmbip), 2,6-bis(5',6'-dimethylbenzimidazol-2'-yl)pyridine (bdmbip), and 2,6-bis(1',5',6'-trimethylbenzimidazol-2'-yl)pyridine (btmbip) to form stable octahedral complexes of type fac[ReBr(CO)(3)L] (L = bbip, bmbip, bdmbip or btmbip) in which L is acting as a bidentate chelate ligand. At above-ambient temperatures in solution the complexes are fluxional with the nitrogen ligand oscillating between equivalent bidentate bonding modes. Rates and activation energies for these fluxions have been investigated by NMR methods. At low temperatures rotation of the uncoordinated benzimidazolyl unit is restricted and for fac-[ReBr(CO)(3)(btmbip)] in CD2Cl2 solution, two preferred rotamers exist in 89:11% relative abundances. A rotational energy barrier has been estimated. The X-ray crystal structure of fac-[ReBr(CO)(3))(btmbip)] confirms the bidentate chelate bonding of btmbip with a N-Re-N angle of 74.2 degrees. The pendant benzimidazole unit is inclined at an angle of 60.7 degrees to the pyridine ring. (C) 1998 Elsevier Science Ltd. All rights reserved.