| 178397-37-0

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• CAS: 178397-37-0
• 化学式: C₂H₈AlN
• 分子量: 75.0579
• InChiKey: FAIINKHJYPZPIT-ZSJDYOACSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  4.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  26.02
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  以 solid matrix 为溶剂， 生成
  参考文献：
  名称：

  Aminodimethylalane (Me₂AlNH₂):  Matrix Isolation and ab Initio Calculations

  摘要：

  The calculated harmonic frequencies (RMP2(fc)/6-31G*) of the three isomeric alanes Me(3)Al . NH3, Me(3)-Al (NH3)-N-15, and Me(3)Al . ND3 are assigned to the measured IR absorptions of these compounds, matrix isolated in argon at 10 K. The results are compared with the known literature data. The irradiations of the matrix-isolated amine adducts yield aminodimethylalane. The experimental IR data of the three isotopomers Me(2)AlNH(2), Me(2)Al(15)-NH2, and Me(2)AlND(2) agree well with the calculated harmonic frequencies. Elucidated from ab initio calculations, Me(2)AlNH(2) is a C-2v-symmetrical molecule with an AIN bond length of 1.790 Angstrom. This AIN distance is 15% shorter than that of the starting compound Me(3)Al . NH3 (2.106 Angstrom). The predicted AIN rotation barrier of 40.7 kJ mol(-1) is much lower than the known barriers of the isoelectronic silaalkenes and the lighter congeners, aminoboranes and alkenes, respectively.

  DOI：

  10.1021/ja953105o