| 1428451-84-6

• CAS: 1428451-84-6
• 化学式: C₂₇H₃₁BrN₄Pd
• 分子量: 597.894
• InChiKey: GZXDBPQBKLFZFN-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：

  异氰酸叔丁酯 、 以 二氯甲烷 为溶剂， 反应 2.0h， 以88%的产率得到
  参考文献：
  名称：

  Influence of steric effect on the structural aspects of N,N′,N″-triarylguanidine derived six-membered [C,N] palladacycles

  摘要：

  Guanidine derived six-membered [C,N] palladacycles of the types [(C,N)Pd(mu-OC(O)R)](2) (1a-d), [(C,N)Pd(mu-Br)](2) (2a,b), cis-[(C,N)PdBr(L)] (3a-d, 4, and 5), and ring contracted guanidine derived five-membered [C,N] palladacycle, [(C,N)PdBr(C NXy)] (6) were prepared in high yield following the established methods with a view aimed at understanding the influence of the substituents on the aryl rings of the guanidine upon the solid state structure and solution behaviour of palladacycles. Palladacycles were characterised by microanalytical, IR, NMR and mass spectral data. The molecular structures of 1a, 1c, 2a, 2b, 3a, 3c, 3d, and 4-6 were determined by single crystal X-ray diffraction data. Palladacycles 1a and 1c were shown to exist as a dimer in transoid in-in conformation in the solid state but as a mixture of a dimer in major proportion and a monomer (kappa(2)-O,O'-OAc) in solution as deduced from H-1 NMR data. Palladacycles 2a and 2b were shown to exist as a dimer in transoid conformation in the solid state but the former was shown to exist as a mixture of a dimer and presumably a trimer in solution as revealed by a variable temperature H-1 NMR data in conjunction with ESI-MS data. The cis configuration around the palladium atom in 3a, 3c, and 3d was ascribed to steric influence of the aryl moiety of =NAr unit and that in 4-6 was ascribed to antisymbiosis. The solution behaviour of 3d was studied by a variable concentration (VC) H-1 NMR data. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.06.077