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Issue 14, 2018
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Site-selective bond scission of methylbenzoate following core excitation

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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.

Graphical abstract: Site-selective bond scission of methylbenzoate following core excitation

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Publication details

The article was received on 16 Dec 2017, accepted on 06 Mar 2018 and first published on 06 Mar 2018


Article type: Paper
DOI: 10.1039/C7CP08428E
Citation: Phys. Chem. Chem. Phys., 2018,20, 9591-9599
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    Site-selective bond scission of methylbenzoate following core excitation

    O. Takahashi, K. Kooser, D. T. Ha, H. Myllynen, J. Laksman, E. Rachlew and E. Kukk, Phys. Chem. Chem. Phys., 2018, 20, 9591
    DOI: 10.1039/C7CP08428E

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