## Files in this item

FilesDescriptionFormat

application/vnd.openxmlformats-officedocument.presentationml.presentation

584631.pptx (2MB)
PresentationMicrosoft PowerPoint 2007

application/pdf

1593.pdf (17kB)
AbstractPDF

## 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 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 Type: Text Language: En URI: http://hdl.handle.net/2142/91105 Rights Information: Copyright 2016 by the authors Date Available in IDEALS: 2017-01-26
﻿