| 137943-12-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 137943-12-5
• 化学式: H₂Mo
• 分子量: 98.9479
• InChiKey: GRMPXSPEDGUDDD-JAHQOBLHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.54
• 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：

  氢化氘 、 钼 以 neat (no solvent) 为溶剂， 生成 、 、
  参考文献：
  名称：

  Matrix Infrared Spectra and Density Functional Theory Calculations of Molybdenum Hydrides

  摘要：

  Laser-ablated Mo atoms react with H-2 upon condensation in excess argon, neon, and hydrogen. The molybdenum hydrides MoH, MoH2, MoH4, and MoH6 are identified by isotopic substitution (H-2, D-2, HD, H-2 + D-2) and by comparison with vibrational frequencies calculated by density functional theory. The MoH2 molecule is bent, MoH4 is tetrahedral, and MoH6 appears to have the distorted trigonal prism structure.

  DOI：

  10.1021/jp053591u

文献信息

• Reactions and photochemistry of chromium and molybdenum with molecular hydrogen at 12 K
  作者：Z. L. Xiao、R. H. Hauge、J. L. Margrave

  DOI：10.1021/j100181a024

  日期：1992.1

  Cr and Mo have been cocondensed with molecular hydrogen in Kr and Ar matrices at 12 K. Both chromium and molybdenum atoms were found to insert into the H-H bond upon absorption of UV light (320-380 nm) to form MH2 (M = Mo, Cr). The symmetric and antisymmetric stretching frequencies have been identified for both CrH2 and MoH2 and the bond angles are estimated to be 118 +/- 5-degrees and 110 +/- 5-degrees for CrH2 and MoH2, respectively, from the relative intensities of the antisymmetric and symmetric stretching modes. The stretching force constants of CrH2 and MoH2 are determined to be 1.64 and 1.86 mdyn/angstrom. A geometry of slightly unequivalent M-H bonds for MHD (M = Cr and Mo) is suggested. A molecular hydrogen adduct, CrH2(H2); is found in reactions with excess hydrogen. Photolysis of the matrices which contain appreciable CrH2(H2) with light of 520 nm < lambda < 580 nm leads to the formation of CrH3. In the molybdenum reactions, MoH, MoH3, and possibly MoH4 were identified as products of UV photolysis as well.