title: Vibrational spectroscopy and theory of Fe2(+)(CH4)(n) (n = 1-3).
abstract: Vibrational spectra are measured for Fe2(+)(CH4)n (n = 1-3) in the C-H stretching region (2650-3100 cm(-1)) using photofragment spectroscopy, by monitoring the loss of CH4. All of the spectra exhibit an intense peak corresponding to the symmetric C-H stretch around 2800 cm(-1). The presence of a single peak suggests a nearly equivalent interaction between the iron dimer and the methane ligands. The peak becomes slightly blue shifted as the number of methane ligands increases. Density functional theory calculations, B3LYP and BPW91, are used to identify possible structures and predict the spectra. Results suggest that the methane(s) bind in a terminal configuration and the complexes are in the octet spin state.
authors.affiliation: Department of Chemistry, University of Massachusetts Amherst, Amherst, Massachusetts 01003, USA. rbmetz@chem.umass.edu.
authors.forename: Muhammad Affawn
authors.initials: MA
authors.lastname: Ashraf
authors.forename: Christopher W
authors.initials: CW
authors.lastname: Copeland
authors.forename: Abdulkadir
authors.initials: A
authors.lastname: Kocak
authors.forename: Alexandra R
authors.initials: AR
authors.lastname: McEnroe
authors.forename: Ricardo B
authors.initials: RB
authors.lastname: Metz