mononiobium(II) monohydride | 101200-11-7

• 英文名称: mononiobium(II) monohydride
• CAS: 101200-11-7
• 化学式: HNb
• 分子量: 93.9143
• InChiKey: PNUJWJCNCRTSHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.27
• 重原子数：
  1.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  在 氩 作用下， 以 gas 为溶剂， 生成 铌 、 铌 、 、 、 mononiobium(II) monohydride
  参考文献：
  名称：

  Formation of thermodynamically stable dications in the gas phase by thermal ion–molecule reactions: Nb²⁺ with small alkanes

  摘要：

  The gas-phase reactions of Nb2+ with small alkanes at thermal energies are reported. For methane and ethane, dehydrogenation is a prominent reaction pathway. For propane and butane, charge transfer is virtually the only reaction pathway observed (>99%). NbCH2+2 and NbC2H2+2 formed in the reactions of Nb2+ with methane and ethane are thermodynamically stable with D(Nb2+–CH2)=197±10 kcal/mol, D(Nb+–CH+2)=107±10 kcal/mol, D(Nb2+–C2H2)≥74 kcal/mol, and D(Nb+–C2H+2)≥7 kcal/mol. The stability of these ions is most likely due to the charge-stabilizing effect of the metal center. Collision-induced dissociation of these ions results in charge-splitting reactions as well as reactions in which both charges remain on the metal center. Hydride transfer is observed to be competitive in the primary reactions of Nb2+ with alkanes. The hydride- and charge-transfer results are in qualitative agreement with a simple curve-crossing model.

  DOI：

  10.1063/1.457276