gallium monodeuteride | 34735-12-1

• 英文名称: gallium monodeuteride
• 英文别名: gallium monohydride；gallium hydride；Deuteriogallium
• CAS: 34735-12-1
• 化学式: GaH
• 分子量: 71.723
• InChiKey: XBIFJPLECUHRFG-IEOVAKBOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.65
• 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：

  氢化镓 、 氘 以 neat (no solvent) 为溶剂， 生成 gallium monodeuteride
  参考文献：
  名称：

  The ground state infrared spectra of four diatomic deuterides (GaD, InD, TlD, AgD) and the determination of mass‐independent molecular parameters

  摘要：

  The infrared spectra of two isotopic forms of the monodeuterides of the metals gallium, indium, thallium, and silver have been measured in their ground electronic state (1Σ) in the gas phase using a diode laser spectrometer. The analysis of the experimental data was carried out in two ways: (a) a complete set of Dunham parameters was determined for each isotopic species independently and (b) all the available data over both deuterated and protonated species of a particular compound were simultaneously fitted to obtain a set of mass-independent parameters. Mass scaling coefficients, which take into account effects arising from a breakdown of the Born–Oppenheimer approximation, were determined for the hydrogen atom.

  DOI：

  10.1063/1.459877

文献信息

• Cryogenic reactions of gallium with molecular hydrogen and methane
  作者：Z. L. Xiao、R. H. Hauge、J. L. Margrave

  DOI：10.1021/ic00057a026

  日期：1993.3

  The reactions of gallium with molecular hydrogen and methane have been investigated via FT-IR matrix isolation spectroscopy. It is found that excited atomic gallium reacts with H-2 to yield both GaH and GaH2, where GaH2 is identified as a bent molecule with a bond angle of 136 +/- 5-degrees. The dimer of gallium, Ga2, reacts spontaneously with H-2 to form Ga2(b-H)2 with two bridging hydrogens, which can be converted photoreversibly to Ga2(t-H)2 with two terminal hydrogens. The trimer of gallium, Ga3, has also been isolated and found to react with H-2. The reactions of Ga with CH4 have also been studied in Ar, Kr, and neat CH4 matrices. HGaCH3 was the only photoreaction product identified.
• Insights into the Thermal Fragmentation of Intramolecularly Coordinated Gallanes. A Matrix-Isolation FTIR Study
  作者：Eliza Gemel、Jens Müller

  DOI：10.1021/ic035496a

  日期：2004.6.28

  High-vacuum thermolyses (400-1000 degreesC) of the intramolecularly coordinated gallanes [Me2N(CH2)(3)](2)GaX [X = Cl (1), Br (2)] and (Me2NCH2CD2CH2)(2)GaBr (2D(4)) have been investigated with matrix-isolation FTIR techniques. Around 850 degreesC, the fragmentation of these compounds was completed, and their typical IR absorptions could no longer be detected in argon matrices. Products have been identified with IR spectroscopy with the help of ab initio and DFT calculations and known literature data. In the case of precursors 1 and 2, respectively, we identified GaH3, XGaH2, X2GaH, GaH, GaX, HX, HCN, CH4, H2C=CH2, H2C=CHCH3, H2C=NMe, [H2CCHCH2](.), and H2C CHCH2NMe2. In the case of the precursor 2D(4), we found GaH3, GaH2D, BrGaH2, BrGaDH, GaH, GaD, GaBr, HBr, HCN, CH4, H2C=CD2, H2C=CDCH3, H2C=NMe, [H2CCDCH2](.), and H2C=CDCH2NMe2. Among the monomeric hydrides, BrGaH,. and BrGaDH were isolated for the first time. These compounds have been characterized by their six normal modes, and the experimental frequencies have been compared to the results of MP2(fc)/6-311+G(2d,p) and B3LYP/6-311+G(2d,p) calculations. These results have been interpreted by assuming that the intramolecularly coordinated precursors 1, 2, and 2D(4) eliminate their ligands through Ga-C homolysis and beta-hydrogen elimination.
• High resolution infrared emission spectra of GaH and GaD
  作者：J. M. Campbell、M. Dulick、D. Klapstein、J. B. White、P. F. Bernath

  DOI：10.1063/1.465613

  日期：1993.12

  The high resolution infrared emission spectra of gallium hydride and gallium deuteride have been recorded with a Fourier transform spectrometer. There were 1045 lines observed including those from the v=1→0 to v=7→6 bands for the 69GaD and 71GaD species and v=1→0 to v=4→3 bands for the 69GaH and 71GaH species. Dunham Yij’s for each isotopomer were obtained by fitting the data set of each isotopomer separately to the Dunham energy levels of the X 1Σ+ electronic ground state. The mass-reduced Dunham Uij’s were determined using two independent methods. In the first fit the Uij’s constants were determined by the traditional method where all the constants were treated as adjustable parameters and determined statistically. In the second fit the Uij’s which satisfied the condition j<2 were treated as adjustable parameters and the remaining constants were fixed by constraints imposed by the Dunham model. In order to predict the positions of transitions with v’s and J’s much higher than those observed the entire data set was fit directly to the eigenvalues of the Schrödinger equation containing a parameterized internuclear potential energy function.