Site-selective bond scission of methylbenzoate following core excitation



: Takahashi O, Kooser K, Ha DT, Myllynen H, Laksman J, Rachlew E, Kukk E

Publisher: ROYAL SOC CHEMISTRY

: 2018

: Physical Chemistry Chemical Physics

: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

: PHYS CHEM CHEM PHYS

: 20

: 14

: 9591

: 9599

: 9

: 1463-9076

DOI: https://doi.org/10.1039/c7cp08428e


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.



Last updated on 2024-26-11 at 14:24