A1 Refereed original research article in a scientific journal
Site-selective bond scission of methylbenzoate following core excitation
Authors: Takahashi O, Kooser K, Ha DT, Myllynen H, Laksman J, Rachlew E, Kukk E
Publisher: ROYAL SOC CHEMISTRY
Publication year: 2018
Journal: Physical Chemistry Chemical Physics
Journal name in source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Journal acronym: PHYS CHEM CHEM PHYS
Volume: 20
Issue: 14
First page : 9591
Last page: 9599
Number of pages: 9
ISSN: 1463-9076
DOI: https://doi.org/10.1039/c7cp08428e
Abstract
The chemical bond scission of methylbenzoate (C6H5CO2CH3) following core excitation at the C and O K edges was examined from partial ion yield measurements across these edges using synchrotron radiation. Site-specific scission of the C-O bonds was observed at both edges. Theoretical X-ray absorption spectra (XAS) were obtained using density functional theory. Peak assignments in the observed spectra were found to be consistent with the theory. From core-excited state dynamics calculations, an elongation of the C-O bond was predicted and provides an explanation of the observed partial ion yield enhancement of CH3+ and C6H5CO+ at the core-excited resonances at both edges.
The chemical bond scission of methylbenzoate (C6H5CO2CH3) following core excitation at the C and O K edges was examined from partial ion yield measurements across these edges using synchrotron radiation. Site-specific scission of the C-O bonds was observed at both edges. Theoretical X-ray absorption spectra (XAS) were obtained using density functional theory. Peak assignments in the observed spectra were found to be consistent with the theory. From core-excited state dynamics calculations, an elongation of the C-O bond was predicted and provides an explanation of the observed partial ion yield enhancement of CH3+ and C6H5CO+ at the core-excited resonances at both edges.
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