sodium;2-[bis(2-trimethylsilylazanidylethyl)amino]ethyl-trimethylsilylazanide;chromium(2+);oxolane | 625109-57-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: sodium;2-[bis(2-trimethylsilylazanidylethyl)amino]ethyl-trimethylsilylazanide;chromium(2+);oxolane
• CAS: 625109-57-1
• 化学式: C₂₃H₅₅CrN₄NaO₂Si₃
• 分子量: 578.958
• InChiKey: CNVCGOAUEVLJRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.51
• 重原子数：
  34
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  24.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  四氢呋喃 、 2-[bis(2-trimethylsilylazanidylethyl)amino]ethyl-trimethylsilylazanide;chromium(3+) 、 sodium 以 四氢呋喃 为溶剂， 以67%的产率得到sodium;2-[bis(2-trimethylsilylazanidylethyl)amino]ethyl-trimethylsilylazanide;chromium(2+);oxolane
  参考文献：
  名称：

  [Na(THF)₂Cr(N₃N)]:  The First Trigonal Monopyramidal Chromium(II) Complex

  摘要：

  Reduction of [Cr(N3N)] (1) {(N3N)(3-) = ((SiMe3NCH2CH2)(3)N)(3-)} with sodium powder in THF affords the yellow, extremely air-sensitive amidochromate(II) [Na(THF)(2)Cr(N3N)] (2) in good yield. Complex 2 has an effective magnetic moment of 5.1 mu(B) indicative of a d(4) high-spin electronic configuration. H-1 NMR spectroscopy in solution and single-crystal X-ray crystallography show that compound 2 is composed of idealized C, symmetric contact ion pairs, in which trigonal-monopyramidal [Cr-II(N3N)](-) anions are linked to the [Na(THF)(2)](+) countercations by two bridging amide ligands. DFT calculations of 1, 2, and the anion [Cr(N3N)](-) at the RI-BP86/ TZVPP level of theory provide in combination with extended Huckel calculations a rationale for the observed structural changes from 1 to 2.

  DOI：

  10.1021/ic0349961