Fragmentation pathways of methylbenzoate cations following core excitation: Theoretical approach using graph theory



: Futamata Nozomu, Yamamura Ryosuke, Ha Dang Trinh, Takahashi Osamu

Publisher: ELSEVIER

: 2021

: Chemical Physics Letters

: CHEMICAL PHYSICS LETTERS

: CHEM PHYS LETT

: ARTN 138316

: 766

: 6

: 0009-2614

DOI: https://doi.org/10.1016/j.cplett.2020.138316


We performed theoretical calculations to elucidate the detailed pathways following the core excitation of methylbenzoate. The classical molecular dynamics were expanded to include geometry relaxation on the resonant core-excited state at the O K-edge. The fragmentation pathways of cationic state as the Auger final state were examined. We found that the chemical bonds around methoxy oxygen are dissociative on the core-excited state; furthermore, the yields of fragment ions produced by bond scission of methoxy oxygen increased. Thus, OCH3+ and CH3+ ions were dissociated selectively after core excitation.



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