lanthanum monohydride | 38365-67-2

• 英文名称: lanthanum monohydride
• CAS: 38365-67-2
• 化学式: HLa
• 分子量: 139.913
• InChiKey: RJMKBXYFADMQMR-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：

  三氢化镧 、 氢气 以 gaseous matrix 为溶剂， 生成 lanthanum monohydride
  参考文献：
  名称：

  Fourier transform emission spectroscopy of new infrared systems of LaH and LaD

  摘要：

  The electronic emission spectra of LaH and LaD have been investigated in the 3 μm–700 nm spectral region using a Fourier transform spectrometer. The molecules were excited in a lanthanum hollow cathode lamp operated with neon gas and a trace of hydrogen or deuterium. The bands observed in the 1 μm–3 μm region have been assigned into two new electronic transitions; A 1Π–X 1Σ+ and d 3Φ–a 3Δ. The LaH bands with origins at 4533.5593(8) cm−1 and 4430.1916(13) cm−1 have been assigned as the 0-0 and 1-1 bands of the A1Π–X 1Σ+ transition. The rotational analysis of these bands provides the following principal molecular constants for the ground X 1Σ+ state, Be=4.080 534(80) cm−1 and αe=0.077 39(10) cm−1 and re=2.031 969(20) Å. To higher wave numbers, three subbands of LaH with origins at 5955.8568(16) cm−1, 6238.3768(8) cm−1, and 6306.6757(15) cm−1 have been assigned as the 3Φ2–3Δ1, 3Φ3–3Δ2, and 3Φ4–3Δ3 subbands of the d 3Φ–a 3Δ electronic transition. The rotational analysis of the 0-0 and 1-1 bands of the 3Φ2–3Δ1 and 3Φ4–3Δ3 subbands and the 0-0, 1-1, and 2-2 bands of the 3Φ3–3Δ2 subband has been obtained and effective equilibrium constants for the spin components of the d 3Φ and the a 3Δ states have been extracted. Magnetic hyperfine structure was also observed in the a 3Δ state. The rotational analysis of the corresponding LaD transitions has also been carried out and equilibrium constants for the ground and excited states have been determined. The singlet–triplet interval between the X 1Σ+ state and the a 3Δ state is not known but on the basis of ab initio calculation and by comparison with LaF and YH, we believe that the ground state of LaH is a 1Σ+ state.

  DOI：

  10.1063/1.471365

文献信息

• Methane Activation by Laser-Ablated Group 3 Metal Atoms:  Infrared Spectra and Structures of the CH₃−MH and CH₂−MH₂ Complexes
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/om060816u

  日期：2007.1.1

  are comparable to each other, on the basis of electronic structure calculations, and the methylidene dihydride complex is symmetrical without agostic distortion. The number of valence electrons of the metal is evidently an important factor in the magnitude of the agostic interaction in these simple methylidene systems.

  与第3组金属原子的甲烷活化反应发现Sc，Y和La与其他早期过渡金属一样有效。从基质红外光谱中为每种金属鉴定了两种主要产物CH 3 -MH和CH 2 -MH 2。单插入产物随着金属原子质量的增加而变得更加有利，这与从其他早期过渡金属体系中观察到的总体趋势相反。CH 3 -MH和CH 2 -MH 2的C-M键长在电子结构计算的基础上，它们彼此可比，并且亚甲基二氢化物配合物是对称的，不会产生扭曲。在这些简单的亚甲基系统中，金属的价电子数量显然是困扰相互作用的重要因素。