| 1448258-93-2

• CAS: 1448258-93-2
• 化学式: C₂₈H₃₄BrN₆PPd
• 分子量: 671.916
• InChiKey: BOQHXJQEFKEBMO-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：

  以 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 12.0h， 生成
  参考文献：
  名称：

  Six-membered [C,N] cyclopalladated sym N,N′,N″-tri(4-tolyl)guanidines: Synthesis, reactivity studies and structural aspects

  摘要：

  Six-membered [C,N] cyclopalladated sym N,N',N ''-tri(4-tolyl)guanidines, [(ArNH)(2)C=NAr] (sym = symmetrical; Ar = 4-MeC6H4; LH24-tolyl) of the types [(C,N)Pd(mu-OC(O)R)](2) (1 and 2), [(C,N)Pd(mu-Br)](2) (3), cis-[(C,N)PdLBr] (4-7), and [(C,N)Pd(acac)] (8) were prepared in high yield by established methods with a view aimed at understanding the influence of the 4-tolyl substituent of the guanidine moiety upon the solution behaviour of 1-8. The composition of 1-8 was confirmed by elemental analysis, IR, and NMR spectroscopy, and mass spectrometry. The molecular structures of 1-6 were determined by single-crystal X-ray diffraction. Palladacycles 1-3 exist as a dimer in transoid conformation in the solid state while 4-6 exist as a monomer with cis configuration around the palladium atom as the Lewis base is placed cis to the Pd-C bond due to antisymbiosis. The NMR spectra of 1-8 revealed the presence of a single isomer in solution and this spectral feature is ascribed to the rapid inversion of the six-membered "[C,N]Pd" ring due to the presence of sterically less hindered and more symmetrical 4-tolyl substituent in the =NAr unit of the guanidine moiety. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2013.05.030