[(η3-2-methylallyl)Pd(η2-S,N-2-MeSC6H4N=CHC6H5)]BF4 | 676613-55-1

• 英文名称: [(η3-2-methylallyl)Pd(η2-S,N-2-MeSC6H4N=CHC6H5)]BF4
• CAS: 676613-55-1
• 化学式: BF₄*C₁₈H₂₀NPdS
• 分子量: 475.654
• InChiKey: VANLIIPZAPGOIG-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：

  [(η3-2-methylallyl)Pd(η2-S,N-2-MeSC6H4N=CHC6H5)]BF4 、 sodium iodide 以 丙酮 为溶剂， 生成 [(η3-2-methylallyl)Pd(μ-I)]2
  参考文献：
  名称：

  Synthesis and reactivity of new methylallylpalladium(II) complexes with bidentate 2-(methylthio-N-benzylidene)anilines

  摘要：

  This work describes the synthesis, characterisation and reactivity of new methylallyl Pd(II) complexes that contain bidentate 2-(methylthio-N-benzylidene)anilines as ligands. The reaction of the binuclear complex [(eta(3)-Me-allyl)Pd(mu-Cl)(2)] with AgBF4 causes the total abstraction of the chloride bridges, with the subsequent formation of an intermediary fragment of Pd(II). This fragment in turn reacts with neutral bidentate 2-(methylthio-N-benzylidene)anilines to give cationic complexes of Pd(II) of general formula [(eta(3)- Me-allyl)Pd(eta(2)-S,N-MeSC6H4N=CHC6H4(X)Y)]BF4 [X = H, Y = H (1); X = F, Y = H (2); X = Me, Y = H (3); X = H, Y = Cl (4); X = H, Y = Me2N (5); X = H, Y = NO, (6)]. The new complexes were characterised by means of elemental analysis, IR, NMR [H-1, F-19{H-1}, C-13{H-1}, P-31{H-1}, Dept, H-1-H-1-COSY, HSQC HMBC] and mass spectroscopies. The reaction of the Pd(II) complexes with nucleophiles such as NaI, (EtO)(2)PS2K, KCN, KSCN or NaH lead to the deco-ordination of the bidentate ligands to give dimeric or polymeric complexes of Pd(II). The reactivity pattern observed is discussed by a theoretical analysis based on Fukui functions. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2003.10.028
• 作为产物：
  描述：

  [Pd(η3-2-methylallyl)(tetrahydrofuran)2]PBF4] 、 benzylidene-(2-methylsulfanyl-phenyl)-amine 以 四氢呋喃 为溶剂， 生成 [(η3-2-methylallyl)Pd(η2-S,N-2-MeSC6H4N=CHC6H5)]BF4
  参考文献：
  名称：

  Synthesis and reactivity of new methylallylpalladium(II) complexes with bidentate 2-(methylthio-N-benzylidene)anilines

  摘要：

  This work describes the synthesis, characterisation and reactivity of new methylallyl Pd(II) complexes that contain bidentate 2-(methylthio-N-benzylidene)anilines as ligands. The reaction of the binuclear complex [(eta(3)-Me-allyl)Pd(mu-Cl)(2)] with AgBF4 causes the total abstraction of the chloride bridges, with the subsequent formation of an intermediary fragment of Pd(II). This fragment in turn reacts with neutral bidentate 2-(methylthio-N-benzylidene)anilines to give cationic complexes of Pd(II) of general formula [(eta(3)- Me-allyl)Pd(eta(2)-S,N-MeSC6H4N=CHC6H4(X)Y)]BF4 [X = H, Y = H (1); X = F, Y = H (2); X = Me, Y = H (3); X = H, Y = Cl (4); X = H, Y = Me2N (5); X = H, Y = NO, (6)]. The new complexes were characterised by means of elemental analysis, IR, NMR [H-1, F-19{H-1}, C-13{H-1}, P-31{H-1}, Dept, H-1-H-1-COSY, HSQC HMBC] and mass spectroscopies. The reaction of the Pd(II) complexes with nucleophiles such as NaI, (EtO)(2)PS2K, KCN, KSCN or NaH lead to the deco-ordination of the bidentate ligands to give dimeric or polymeric complexes of Pd(II). The reactivity pattern observed is discussed by a theoretical analysis based on Fukui functions. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2003.10.028