Site-selective bond scission of methylbenzoate following core excitation
| Autor: | Edwin Kukk, Kuno Kooser, D. T. Ha, Osamu Takahashi, Hanna Myllynen, Joakim Laksman, Elisabeth Rachlew |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
X-ray absorption spectroscopy
Materials science 010304 chemical physics Absorption spectroscopy General Physics and Astronomy Synchrotron radiation 01 natural sciences Spectral line Crystallography Chemical bond 0103 physical sciences Density functional theory Physical and Theoretical Chemistry ta216 010306 general physics Excitation Bond cleavage |
| Zdroj: | Physical chemistry chemical physics : PCCP. 20(14) |
| ISSN: | 1463-9084 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|