[Sm(μ-NHC6H3iPr-2,6)(NHC6H3(i-Pr)2-2,6)2]2 | 475661-97-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Sm(μ-NHC6H3iPr-2,6)(NHC6H3(i-Pr)2-2,6)2]2
• 英文别名: [2,6-di(propan-2-yl)phenyl]azanide;samarium(3+)
• CAS: 475661-97-3
• 化学式: C₇₂H₁₀₈N₆Sm₂
• 分子量: 1358.41
• InChiKey: RJXSWQZWGHEOIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  27.7
• 重原子数：
  80
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  6
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [Sm(μ-NHC6H3iPr-2,6)(NHC6H3(i-Pr)2-2,6)2]2 、 三甲基铝 以 正己烷 、 甲苯 为溶剂， 生成 [(2,6-diisopropylphenyl)HNAlMe2]2 、 [(μ-NC6H3(i-Pr)2-2,6)Sm(μ-NHC6H3iPr-2,6)(μ-Me)AlMe2]2
  参考文献：
  名称：

  The First Example of a μ₂-Imido Functionality Bound to a Lanthanide Metal Center:  X-ray Crystal Structure and DFT Study of [(μ-ArN)Sm(μ-NHAr)(μ-Me)AlMe₂]₂ (Ar = 2,6-ⁱPr₂C₆H₃)¹

  摘要：

  Reaction of 3 equiv of 2,6-diisopropylaniline with Sm[N(SiMe3)(2)](3) affords the dimeric species [Sm(NHAr)(3)](2) (1). X-ray crystallography illustrates that each metal center in 1 engages in an eta(6)-arene interaction with the aryl ring of an amide ligand attached to an adjacent samarium. IR spectroscopy indicates that the pi-arene interactions are maintained in solution. Reaction of 1 with 4 equiv of trimethylaluminum leads to formation of the bis(mu(2)-imido) complex [(mu-ArN)Sm(mu-NHAr)(mu-Me)AlMe2](2) (2). The molecular structure of 2 contains a unique central Sm2N2 core which displays extremely short bridging Sm-N distances of 2.152(8) and 2.271(7) Angstrom, characteristic of an imido complex. Density functional theory (DFT) calculations have been carried out in order to gain a better understanding of the nature of the bonding interactions within complex 2 and indicate that the 5d metal acceptor orbitals play a significant role in stabilizing pi-donation from the imido groups to the samarium centers within the Sm2N2 core.

  DOI：

  10.1021/om0206960
• 作为产物：
  描述：

  tris(bis(trimethylsilyl)amido)samarium(III) 、 2,6-二异丙基苯胺 以 甲苯 为溶剂， 以78%的产率得到[Sm(μ-NHC6H3iPr-2,6)(NHC6H3(i-Pr)2-2,6)2]2
  参考文献：
  名称：

  The First Example of a μ₂-Imido Functionality Bound to a Lanthanide Metal Center:  X-ray Crystal Structure and DFT Study of [(μ-ArN)Sm(μ-NHAr)(μ-Me)AlMe₂]₂ (Ar = 2,6-ⁱPr₂C₆H₃)¹

  摘要：

  Reaction of 3 equiv of 2,6-diisopropylaniline with Sm[N(SiMe3)(2)](3) affords the dimeric species [Sm(NHAr)(3)](2) (1). X-ray crystallography illustrates that each metal center in 1 engages in an eta(6)-arene interaction with the aryl ring of an amide ligand attached to an adjacent samarium. IR spectroscopy indicates that the pi-arene interactions are maintained in solution. Reaction of 1 with 4 equiv of trimethylaluminum leads to formation of the bis(mu(2)-imido) complex [(mu-ArN)Sm(mu-NHAr)(mu-Me)AlMe2](2) (2). The molecular structure of 2 contains a unique central Sm2N2 core which displays extremely short bridging Sm-N distances of 2.152(8) and 2.271(7) Angstrom, characteristic of an imido complex. Density functional theory (DFT) calculations have been carried out in order to gain a better understanding of the nature of the bonding interactions within complex 2 and indicate that the 5d metal acceptor orbitals play a significant role in stabilizing pi-donation from the imido groups to the samarium centers within the Sm2N2 core.

  DOI：

  10.1021/om0206960