dibromogallane | 13886-66-3

• 英文名称: dibromogallane
• CAS: 13886-66-3
• 化学式: Br₂GaH
• 分子量: 230.539
• InChiKey: HOMUOHAEDYEPGJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.04
• 重原子数：
  3.0
• 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：

  以 neat (no solvent, solid phase) 为溶剂， 生成 氢化镓 、 gallium monohydride 、 、 bromogallane 、 dibromogallane
  参考文献：
  名称：

  Insights into the Thermal Fragmentation of Intramolecularly Coordinated Gallanes. A Matrix-Isolation FTIR Study

  摘要：

  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.

  DOI：

  10.1021/ic035496a

文献信息

• Matrix isolation of HGaX2 (X = Cl or Br): IR spectroscopy and ab initio calculations
  作者：Jens Müller、Henning Sternkicker

  DOI：10.1039/a905183j

  日期：——

  High-vacuum thermolyses of the intramolecularly co-ordinated gallanes Me2N(CH2)3GaX2 with X = Cl 1 or Br 2 were investigated with matrix isolation techniques. Among the products, which have been identified with IR spectroscopy, ab initio calculations, and known literature data, are monomeric HGaCl2 and HGaBr2. The experimental vibrational frequencies of these hydrides are compared with calculated harmonic

  用基质分离技术研究了分子内配位的加仑烷烃Me 2 N（CH 2）3 GaX 2与X = Cl 1或Br 2的高真空热解。单体HGaCl 2和HGaBr 2已通过红外光谱法，从头算计算和已知文献数据鉴定出。将这些氢化物的实验振动频率与理论上的MP2（fc）/ 6-311 + G（2d，p）和B3LYP / 6-311 + G（2d，p）的谐波频率进行比较。除了单体HGaX 2之外，热解实验的氩气基质还包含CH 4，HCN，H 2。C CH 2，H 2 C NMe，[H 2 CCHCH 2 ] 3，H 2 C CHCH 3，HX和GaX（X = Cl或Br）。在GaBr的情况下，借助于SCRF-B3LYP计算，讨论并解释了已知气相值与氩气矩阵中测得的IR频率之间的差异。