Co(1,4,7-triazacyclononane)(NCS)3 | 166412-59-5

• 分子结构分类: 有机化合物 - 乙炔化物
• 英文名称: Co(1,4,7-triazacyclononane)(NCS)3
• CAS: 166412-59-5
• 化学式: C₉H₁₅CoN₆S₃
• 分子量: 362.449
• InChiKey: UOAIKNQMWYNNMO-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

• 作为反应物：
  描述：

  Co(1,4,7-triazacyclononane)(NCS)3 、 二甲基亚砜 以 二甲基亚砜 为溶剂， 生成 Co(1,4,7-triazacyclononane)(NCS)3 * 3 DMSO
  参考文献：
  名称：

  Co(tacn)(NCS)3 Synthesis and Thiocyanate Photosubstitution. Yield Enhancement by Added Thiocyanate

  摘要：

  The complex Co(tacn)(NCS)(3) (tacn = 1,4,7-triazacyelononane) has been prepared and characterized by elemental analysis, NMR, IR, and W-vis spectroscopy, and conductivity measurements. It is thermally stable in dmso and aqueous/dmso solution but, on irradiation of the latter solutions at 360 nm, undergoes parallel photosubstitution processes to form dmso- and aqua-substituted products with a quantum yield of 0.012 +/- 0.005. Under these conditions, no photoredox reaction was detected. On addition of thiocyanate ion to the solutions, the product yields were increased in an almost linear fashion. For 1 M thiocyanate solution, the quantum yield for disappearance of the starting complex rose to 0.022 +/- 0.002 and a small redox yield of 0.0008 +/- 0.0003 was found. Under these same conditions, nanosecond laser flash photolysis at 355 nm revealed a transient absorption owing to (NCS)2(-.), which was produced with an estimated quantum yield of 0.036. These results were interpreted in terms of scavenging of radical pair species by thiocyanate ion followed by back electron transfer to give photosubstituted product. Comparison with results for other ammine thiocyanate systems shows that the distribution of redox versus substitution products depends on the rate of loss of the strong field ligands from the Co(II) fragment of the radical pair. A radical pair yield of 0.29 and lifetime of 12 ps was derived from a kinetic model of the scavenging by thiocyanate. The final recombination step between the Co(II) fragment and (NCS)2(-.) was shown to be second-order and, hence, that it was a bulk recombination process with k = 6 x 10(9) M(-1) s(-1).

  DOI：

  10.1021/ic00119a021
• 作为产物：
  描述：

  potassium thioacyanate 、 1,4,7-triazacyclononane trihydrochloride 、 cobalt(II) chloride 在 EtONa 、 air 、 HCl 作用下， 以 乙醇 为溶剂， 以52%的产率得到Co(1,4,7-triazacyclononane)(NCS)3
  参考文献：
  名称：

  Co(tacn)(NCS)3 Synthesis and Thiocyanate Photosubstitution. Yield Enhancement by Added Thiocyanate

  摘要：

  The complex Co(tacn)(NCS)(3) (tacn = 1,4,7-triazacyelononane) has been prepared and characterized by elemental analysis, NMR, IR, and W-vis spectroscopy, and conductivity measurements. It is thermally stable in dmso and aqueous/dmso solution but, on irradiation of the latter solutions at 360 nm, undergoes parallel photosubstitution processes to form dmso- and aqua-substituted products with a quantum yield of 0.012 +/- 0.005. Under these conditions, no photoredox reaction was detected. On addition of thiocyanate ion to the solutions, the product yields were increased in an almost linear fashion. For 1 M thiocyanate solution, the quantum yield for disappearance of the starting complex rose to 0.022 +/- 0.002 and a small redox yield of 0.0008 +/- 0.0003 was found. Under these same conditions, nanosecond laser flash photolysis at 355 nm revealed a transient absorption owing to (NCS)2(-.), which was produced with an estimated quantum yield of 0.036. These results were interpreted in terms of scavenging of radical pair species by thiocyanate ion followed by back electron transfer to give photosubstituted product. Comparison with results for other ammine thiocyanate systems shows that the distribution of redox versus substitution products depends on the rate of loss of the strong field ligands from the Co(II) fragment of the radical pair. A radical pair yield of 0.29 and lifetime of 12 ps was derived from a kinetic model of the scavenging by thiocyanate. The final recombination step between the Co(II) fragment and (NCS)2(-.) was shown to be second-order and, hence, that it was a bulk recombination process with k = 6 x 10(9) M(-1) s(-1).

  DOI：

  10.1021/ic00119a021