trans-[Cr(1,4,8,11-tetraazabicyclo[9.3.3]heptadecane)Cl2]PF6*CH3CN | 871314-75-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: trans-[Cr(1,4,8,11-tetraazabicyclo[9.3.3]heptadecane)Cl2]PF6*CH3CN
• 英文别名: trans-[Cr(1,11-C3-cyclam)Cl2]PF6*CH3CN；acetonitrile;chromium(3+);1,4,8,11-tetrazabicyclo[9.3.3]heptadecane;dichloride;hexafluorophosphate
• CAS: 871314-75-9
• 化学式: C₂H₃N*C₁₃H₂₈Cl₂CrN₄*F₆P
• 分子量: 549.311
• InChiKey: BJCITPXIYJNGMI-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.12
• 重原子数：
  30
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  54.3
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  trans-[Cr(1,4,8,11-tetraazabicyclo[9.3.3]heptadecane)Cl2]PF6 、 乙腈 以 乙醚 、 乙腈 为溶剂， 生成 trans-[Cr(1,4,8,11-tetraazabicyclo[9.3.3]heptadecane)Cl2]PF6*CH3CN
  参考文献：
  名称：

  Effects of Steric Constraint on Chromium(III) Complexes of Tetraazamacrocycles, 2. Comparison of the Chemistry and Photobehavior of the trans-Dichloro- and trans-Dicyano- Complexes of Cyclam, 1,4-C₂-Cyclam, and 1,11-C₃-Cyclam

  摘要：

  The synthesis and characterization of several Cr(III) complexes of the constrained macrocyclic ligand 1,11-CY cyclam (1,4,8,11-tetraazabicyclo[9.3.3]heptadecane)is reported. Only trans complexes are formed, and the structure of trans-[Cr(1,1 1-C-3-cyclam)Cl-2]PF6 is presented. The chemical and photophysical behavior of the 1,11-C-3-cyclam complexes are compared with those of the corresponding cyclarn (1,4,8,11 tetraazacyclotetradecane) and 1,4-C(2-)cyclam (1,4,8,11-tetraazabicyclo[10.2.2)hexadecane) complexes. The aquation rate of trans-[Cr(1,11-C-3-cyclam)Cl-2](+) is similar to that of the corresponding 1,4-C-2-cyClam complex and is more than 5 orders of magnitude faster than the cyclam counterpart. A monotonic increase in the extinction coefficient is observed on going from the cyclam complexes to the 1,11-C(3-)cyclam complexes to the 1,4-C-2-cyclam complexes, and this is related to the degree of centrosymmetry in each complex. The trans- [Cr(1, 11-C-3-cyclam) (CN)(2)](+) complex is a weak emitter in aqueous solution with a room-temperature emission maximum at 724 nm (tau = 23 mu s). Like the corresponding 1,4-C-2-cyclam complex (tau = 0.24 mu s), the 1,11-C-3-cyclam complex shows no deuterium-isotope effect in room-temperature solution. This is in marked contrast to the corresponding cyclam complex which has an emission lifetime of 335 mu s and a significant deuterium isotope effect in room-temperature solution. Low temperature (77K) data are also presented in an attempt to understand the differences in photophysical behavior.

  DOI：

  10.1021/ic051366l