fac-[Re(tropolonato)(CO)₃(thiocyanate)]^- | 1403758-49-5

• 英文名称: fac-[Re(tropolonato)(CO)₃(thiocyanate)]^-
• 英文别名: fac-[Re(Trop)(CO)₃(thiocyanate)]^-
• CAS: 1403758-49-5
• 化学式: C₁₁H₅NO₅ReS
• 分子量: 449.437
• InChiKey: HXOHIWUPHMYEKL-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：

  fac-[Re(tropolonate)(CO)₃(H₂O)] 、 sodium thiocyanide 在 sodium perchlorate 作用下， 以 水 为溶剂， 生成 fac-[Re(tropolonato)(CO)₃(thiocyanate)]^-
  参考文献：
  名称：

  Coordinated Aqua vs Methanol Substitution Kinetics in fac-Re(I) Tricarbonyl Tropolonato Complexes

  摘要：

  Water-soluble fac-[Re(CO)(3)(L,L'-Bid)(X)] (L,L'-Bid = tropolonato, X = H2O, methanol) complexes have been synthesized, and the aqua and methanol substitution reactions were investigated in water (pH range 6.3-10.0) and methanol, respectively, and compared. Thiocyanate ions were used as monodentate entering ligand. The complexes were characterized by UV-vis, IR. and NMR spectroscopy. The crystal structures of the complexes [NEt4] fac-[Re(Trop)(CO)(3)(H2O)]center dot NO3 center dot H2O (reactant) andfac-[Re(CO)(3)(Trop)(Py)], a substitution product, are reported. Overall it was found that the aqua substitution of fac-[Re(CO)(3)(Trop)(H2O)] is about 10 times faster than the methanol substitution reaction for fac-[Re(CO)(3)(Trop)(MeOH)], with forward and reverse rate and stability constants [k(1) (M-1 s(-1)), k(-1) (s(-1)), K-1, (M-1)] for thiocyanate as monodentate entering ligand as follows: fac-[Re(CO)(3)(Trop)(H2O)] = 2.54 +/- 0.03, 0.0077 +/- 0.0005, 330 +/- 22/207 +/- 14 and fac[Re(CO)(3)(Trop)(MeOH)] = 0.268 +/- 0.002, 0.0044 +/- 0.0002, (61 +/- 3)/(52 +/- 4). The activation parameters [Delta H-k1(double dagger)(kJ mol(-1))] Delta S-k1(double dagger) (J K(-1)f mol(-1))or the aqua and methanol complex respectively are 56.1 +/- 0.7, -49 +/- 2 and 64 +/- 1, -43 +/- 5.

  DOI：

  10.1021/ic301891u