Vibrational spectroscopy and theory of Fex+(CH4)N (x =2,3) (n = 1–3)

Copeland, Christopher

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https://hdl.handle.net/2142/91105 Copy

Description

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

Issue Date

2016-06-21

Keyword(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$$^+$ than Fe$_2$$^+$.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

En

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http://hdl.handle.net/2142/91105

Copyright and License Information

Copyright 2016 by the authors

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