| 191403-96-0

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 各种混合金属/非金属
• CAS: 191403-96-0
• 化学式: AlH₄N₂
• 分子量: 59.0267
• InChiKey: FAWWFHDYNONQFS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.56
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  氨 、 氢化铝 以 solid matrix 为溶剂， 生成 、 、 、 aluminum-ammonia complex
  参考文献：
  名称：

  Structure and Bonding in the Aluminum Radical Species Al·NH₃, HAlNH₂, HAlNH₂·NH₃, and Al(NH₂)₂ Studied by Means of Matrix IR Spectroscopy and Quantum Chemical Calculations

  摘要：

  Experimental matrix IR spectra in alliance with extensive quantum chemical calculations provide a framework for the detailed evaluation of the structures and electronic properties of the doublet species Al.NH3, Al(NH3)(2), HAlNH2, HAlNH2.NH3, and Al(NH2)(2). These species were the products of the reaction of Al atoms with NH3 in an Ar matrix. While the two species Al.NH3 and HAlNH2 were already sighted in previous experiments, the results described herein lead to the first identification and characterization of HAlNH2.NH3 and AI(NH2)(2), the products of the reaction of Al atoms with two NH3 molecules. The results allow a detailed reaction scheme leading to all the product species to be established. The unpaired electron in each of the species Al.NH3, AI(NH3)(2), HAlNH2, HAlNH2.NH3, and AI(NH2)(2) is located near the Al atom, but there is a significant degree of delocalization, especially in Al(NH2)(2), due to pi bonding interactions. The consequences for the barrier to pyramidalization at the N-atom are discussed.

  DOI：

  10.1021/ic011292n

文献信息

• Structure and Bonding in the Aluminum Radical Species Al·NH₃, HAlNH₂, HAlNH₂·NH₃, and Al(NH₂)₂ Studied by Means of Matrix IR Spectroscopy and Quantum Chemical Calculations
  作者：Benjamin Gaertner、Hans-Jörg Himmel

  DOI：10.1021/ic011292n

  日期：2002.5.1

  Experimental matrix IR spectra in alliance with extensive quantum chemical calculations provide a framework for the detailed evaluation of the structures and electronic properties of the doublet species Al.NH3, Al(NH3)(2), HAlNH2, HAlNH2.NH3, and Al(NH2)(2). These species were the products of the reaction of Al atoms with NH3 in an Ar matrix. While the two species Al.NH3 and HAlNH2 were already sighted in previous experiments, the results described herein lead to the first identification and characterization of HAlNH2.NH3 and AI(NH2)(2), the products of the reaction of Al atoms with two NH3 molecules. The results allow a detailed reaction scheme leading to all the product species to be established. The unpaired electron in each of the species Al.NH3, AI(NH3)(2), HAlNH2, HAlNH2.NH3, and AI(NH2)(2) is located near the Al atom, but there is a significant degree of delocalization, especially in Al(NH2)(2), due to pi bonding interactions. The consequences for the barrier to pyramidalization at the N-atom are discussed.