N,N',N''-tris(trimethylsilyl)azabismuthatrane | 477841-89-7

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: N,N',N''-tris(trimethylsilyl)azabismuthatrane
• 英文别名: bismuth;2-[bis(2-trimethylsilylazanidylethyl)amino]ethyl-trimethylsilylazanide
• CAS: 477841-89-7
• 化学式: C₁₅H₃₉BiN₄Si₃
• 分子量: 568.738
• InChiKey: RBNJQOMXJDMIBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.53
• 重原子数：
  23
• 可旋转键数：
  12
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  6.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  Tris<2-(trimethylsilylamino)ethyl>amine 、 氯化铋 在 n-butyllithium 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 以46%的产率得到N,N',N''-tris(trimethylsilyl)azabismuthatrane
  参考文献：
  名称：

  Synthesis and Characterization of the First Azastibatranes and Azabismatranes

  摘要：

  Syntheses of title compounds, viz. N(CH2CH2NR)(3)E (1, E = Sb, R Me; 4, E = Bi, R = Me; 6, E Sb, R = SiMe3; 8, E = Bi, R = SiMe3), by the reaction of E(NAlk(2))(3) (3, E = Sb, Alk = Et; 5, E = Bi, Alk = Me) with N(CH2CH2NMeH)(3) (2) or N(CH2CH2NSiMe3H)(3) (7) are reported. The reactions of SbCl3 with N[CH2CH2N(Me)Li](3) or N[CH2CH2N(SiMe3)Li](3) and BiCl3 with N[CH2CH2N(SiMe3)Li](3) resulted in compounds 1, 6, and 8, respectively. Composition and structures of all novel compounds were established by H-1 and C-13 NMR spectroscopy and mass spectrometry. The X-ray structural study of 8 clearly indicated the presence of transannular interaction Bi<--N-dat in this compound, while 6 possesses a long Sb...N-dat distance. The structural data obtained from geometry optimizations on 6 and 8 reproduce experimental trends, i.e., a decrease in the E-N-dat distance from Sb to Bi. The values of electron density in E-Ndat critical point and the Laplacian of charge density for 8 indicate that a closed-shell interaction exists between the metal atom and N-dat atom.

  DOI：

  10.1021/ic0257423

文献信息

• Synthesis and Characterization of the First Azastibatranes and Azabismatranes
  作者：Pavel L. Shutov、Sergey S. Karlov、Klaus Harms、Daniil A. Tyurin、Andrei V. Churakov、Jörg Lorberth、Galina S. Zaitseva

  DOI：10.1021/ic0257423

  日期：2002.11.1

  Syntheses of title compounds, viz. N(CH2CH2NR)(3)E (1, E = Sb, R Me; 4, E = Bi, R = Me; 6, E Sb, R = SiMe3; 8, E = Bi, R = SiMe3), by the reaction of E(NAlk(2))(3) (3, E = Sb, Alk = Et; 5, E = Bi, Alk = Me) with N(CH2CH2NMeH)(3) (2) or N(CH2CH2NSiMe3H)(3) (7) are reported. The reactions of SbCl3 with N[CH2CH2N(Me)Li](3) or N[CH2CH2N(SiMe3)Li](3) and BiCl3 with N[CH2CH2N(SiMe3)Li](3) resulted in compounds 1, 6, and 8, respectively. Composition and structures of all novel compounds were established by H-1 and C-13 NMR spectroscopy and mass spectrometry. The X-ray structural study of 8 clearly indicated the presence of transannular interaction Bi<--N-dat in this compound, while 6 possesses a long Sb...N-dat distance. The structural data obtained from geometry optimizations on 6 and 8 reproduce experimental trends, i.e., a decrease in the E-N-dat distance from Sb to Bi. The values of electron density in E-Ndat critical point and the Laplacian of charge density for 8 indicate that a closed-shell interaction exists between the metal atom and N-dat atom.