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Title:Vibrational spectroscopy and theory of Fex+(CH4)N (x =2,3) (n = 1–3)
Author(s):Copeland, Christopher
Contributor(s):Metz, Ricardo B.; Ashraf, Muhammad Affawn
Subject(s):Vibrational structure/frequencies
Abstract:Vibrational spectra are measured for Fe$_x$$^+$(CH$_4$)$_n$ (x =2,3) (n = 1–3) in the C–H stretching region (2650–3100 cm$^{-1}$) using photofragment spectroscopy, by monitoring the loss of CH$_4$. All of the spectra exhibit an intense peak corresponding to the symmetric C–H stretch around 2800 cm$^{-1}$, which is red shifted by about 100 cm$^{-1}$ from free methane. The presence of a single peak suggests a nearly equivalent interaction between the methane ligands and the iron center. The peak becomes slightly less red shifted as the number of methane ligands increases. Density functional theory calculations, B3LYP and BPW91, are used to identify possible structures and predict the spectra. Results suggest that the methane(s) bind in a terminal configuration and that the Fe$_2$$^+$complexes are in the octet spin state while the Fe$_3$$^+$ complexes are in the dectet spin state. Lower C-H stretching frequencies are observed for Fe$_3$$^+$ complexes, indicating that the CH$_4$ interacts more strongly with Fe$_3$$^+$ than Fe$_2$$^+$.
Issue Date:2016-06-21
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2016-08-22

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