| 388572-32-5

• 分子结构分类: 有机化合物 - 有机盐
• CAS: 388572-32-5
• 化学式: CH₄*Fe
• 分子量: 71.8898
• InChiKey: GTQKOGJLPXVXDU-UHFFFAOYSA-N

反应信息

• 作为产物：
  描述：

  铁粉 、 methane 以 neat (no solvent, gas phase) 为溶剂， 生成
  参考文献：
  名称：

  Vibrational Spectroscopy and Theory of Fe⁺(CH₄)_n (n = 1−4)

  摘要：

  Vibrational spectra are measured for Fe+(CH4) (n = 1-4) in the C-H stretching region (2500-3200 cm(-1)) using photofragment spectroscopy. Spectra are obtained by monitoring CH4 fragment loss following absorption of one photon (for n = 3, 4) or sequential absorption of multiple photons (for n = 1, 2). The spectra have a band near the position of the antisymmetric C-H stretch in isolated methane (3019 cm(-1)), along with bands extending >250 cm(-1) to the red of the symmetric C-H stretch in methane (2917 cm(-1)). The spectra are sensitive to the ligand configuration (eta(2) vs eta(3)) and to the Fe-C distance. Hybrid density functional theory calculations are used to identify possible structures and predict their vibrational spectra. The IR photodissociation spectrum shows that the Fe+(CH4) complex is a quartet, with an eta(3) configuration. There is also a small contribution to the spectrum from the metastable sextet eta(3) complex. The Fe+(CH4)(2) complex is also a quartet with both CH4 in an eta(3) configuration. For the larger clusters, the configuration switches from eta(3) to eta(2). In Fe+(CH4)(3), the methane ligands are not equivalent. Rather, there is one short and two long Fe-C bonds, and each methane is bound to the metal in an eta(2) configuration. For Fe+(CH4)(4), the calculations predict three low-lying structures, all with eta(2) binding of methane and very similar Fe-C bond lengths. No single structure reproduces the observed spectrum. The approximately tetrahedral C-1 ((4)A) structure contributes to the spectrum; the nearly square-planar D-2d (B-4(2)) and the approximately tetrahedral C-2 ((4)A) structure may contribute as well.

  DOI：

  10.1021/jp104602k

文献信息

• Russ, Tonkyn; Ronan, Martha; Weisshaar, James C., Journal of Physical Chemistry, 1988, vol. 92, p. 92 - 102
  作者：Russ, Tonkyn、Ronan, Martha、Weisshaar, James C.

  DOI：——

  日期：——