In:
Chinese Journal of Chemical Physics, AIP Publishing, Vol. 36, No. 1 ( 2023-02-01), p. 41-49
Abstract:
The photoionization and dissociative photoionization of m-xylene (C8H10) were researched by using synchrotron radiation vacuum ultraviolet (SR-VUV) and supersonic expanding molecular beam reflectron time-of-flight mass spectrometer (RFTOF-MS) system. The photoionization efficiency spectra (PIEs) of parent ion C8H10+ and main fragment ions C8H9+ and C7H7+ were observed, and the ionization energy (IE) of m-xylene and appearance energies (AEs) of main fragment ions C8H9+ and C7H7+ were determined to be 8.60±0.03 eV, 11.76±0.04 eV and 11.85±0.05 eV, respectively. Structures of reactant, transition states (TSs), intermediates (INTs), and products involved in two dominant dissociation channels were optimized at the B3LYP/6-311++G(d,p) level, and the relative energies were calculated at the G3 level. Based on the results, two major dissociative photoionization channels, C7H7++CH3 and C8H9++H were calculated at the B3LYP/6-311++G(d,p) level. On the basis of theoretical and experimental results, the dissociative photoionization mechanisms of m-xylene were proposed. The C–H or C–C bond dissociation and hydrogen migration are the main processes in the dissociation channels of m-xylene cation.
Type of Medium:
Online Resource
ISSN:
1674-0068
,
2327-2244
DOI:
10.1063/1674-0068/cjcp2202027
Language:
English
Publisher:
AIP Publishing
Publication Date:
2023
detail.hit.zdb_id:
2381472-X
SSG:
6,25
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