(methylene-13C)hafnium(IV) hydride | 855792-40-4

• 分子结构分类: 有机化合物
• 英文名称: (methylene-13C)hafnium(IV) hydride
• CAS: 855792-40-4
• 化学式: CH₄Hf
• 分子量: 195.522
• InChiKey: WRBCOSMJRVBIJR-GMTIZOJPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.57
• 重原子数：
  2.0
• 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：

  铪 、 甲烷-13C 以 gaseous matrix 为溶剂， 生成 (methylene-13C)hafnium(IV) hydride 、
  参考文献：
  名称：

  Reactions of Methane with Hafnium Atoms:  CH₂HfH₂, Agostic Bonding, and (CH₃)₂HfH₂

  摘要：

  Laser-ablated hafnium atoms react with methane to form the methylidene complex CH2=HfH2. The activation of a second CH4 molecule forms (CH3)(2)HfH2 particularly on sample annealing. These molecules are identified from infrared spectra by isotopic substitution (CH4, (CH4)-C-13, CD4, CH2D2) and comparison to DFT frequency calculations. The computed structure for singlet ground state CH2=HfH2 shows CH2 and HfH2 distortion and evidence for agostic bonding (angle H-C-Hf, 95.6 degrees), which is more stable than the symmetrical nonagostic structure. The CHD=HfHD isotopic molecules provide experimental evidence for agostic bonding distortion. In addition, changes within the absorptions of the CHD=HfHD isotopic molecules on annealing the argon matrix to 20-26 K demonstrates facile interchange of the agostic bonding positions.

  DOI：

  10.1021/om050069l