Site-selective bond scission of methylbenzoate following core excitation

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.