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Site-selective bond scission of methylbenzoate following core excitation
Hiroshima Univ, Inst Sustainable Sci & Dev, Higashihiroshima 7398526, Japan..
Univ Turku, Dept Phys & Astron, Vesilinnantie 5, FIN-20014 Turku, Finland.;Univ Tartu, Inst Phys, EST-50411 Tartu, Estonia..
Univ Turku, Dept Phys & Astron, Vesilinnantie 5, FIN-20014 Turku, Finland..
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2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 14, p. 9591-9599Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018. Vol. 20, no 14, p. 9591-9599
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Chemical Sciences Physical Sciences
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URN: urn:nbn:se:kth:diva-226759DOI: 10.1039/c7cp08428eISI: 000429205700058PubMedID: 29578226Scopus ID: 2-s2.0-85045112931OAI: oai:DiVA.org:kth-226759DiVA, id: diva2:1203301
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QC 20180503

Available from: 2018-05-03 Created: 2018-05-03 Last updated: 2018-05-03Bibliographically approved

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Rachlew, Elisabeth

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