High resolution NEXAFS spectroscopy study of gas-phase phenylacetylene: experiment and theory

Gas phase near-edge X-ray absorption fine structure spectra of phenylacetylene (PA, C6H5–CCH) have been recorded at the carbon K-edge. The experimental data have been interpreted with the help of ab initio calculations: both the ionisation potentials for the C1s electrons and the theoretical C K-edge absorption spectra have been calculated for all the six inequivalent carbon atoms of PA. A good agreement is observed between experimental and theoretical data, allowing a detailed attribution of the various features in the measured spectrum.