| 380607-38-5

• CAS: 380607-38-5
• 化学式: Au*O₂
• 分子量: 228.965
• InChiKey: HDHVBMQETMUOOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.06
• 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：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  氧气 、 金 以 neat (no solvent) 为溶剂， 生成 gold dioxide anion 、
  参考文献：
  名称：

  Probing the Interactions of O₂ with Small Gold Cluster Anions (Au_n⁻, n = 1−7): Chemisorption vs Physisorption

  摘要：

  Activation of O-2 is the most critical step in catalytic oxidation reactions involving gold and remains poorly understood. Here we report a systematic investigation of the interactions between O-2 and small gold cluster anions Au-n(-) (n = 1-7) using photoelectron spectroscopy. Higher resolution photoelectron spectra are obtained for the molecularly chemisorbed even-sized AunO2- (n = 2, 4, 6) complexes. Well-resolved vibrational structures due to O-O stretching are observed and can be readily distinguished from the Au-derived PES bands. The adiabatic detachment energies and O-O vibrational frequencies are measured to be 3.03 +/- 0.04, 3.53 +/- 0.05, and 3.17 +/- 0.05 eV, and 1360 +/- 80, 1360 +/- 80, and 1330 +/- 80 cm(-1) for n = 2, 4, 6, respectively. Physisorbed Au-n(-)(O-2) complexes for n = 1, 3, 5, 7 are observed for the first time, providing direct evidence for the inertness of the closed-shell odd-sized Au-n(-) clusters toward O-2. Neutral even-sized Au-n clusters are closed-shell and are expected to be inert toward O-2, which is not consistent with the reduced O-O vibrational frequencies observed in the photoelectron spectra relative to free O-2. It is suggested that the photodetachment transitions can only access excited states of the neutral even-sized AunO2 complexes; a double-well potential is proposed consisting of the ground-state van der Walls well at long Au-n-O-2 distances and a higher energy deeper well at short Au-n-O-2 distances derived from singlet O-2 ((1)Delta(g)). The current study provides further insight into O-2 interactions with small gold clusters, as well as accurate experimental data to benchmark theoretical investigations.

  DOI：

  10.1021/ja910401x