An innovative method to identify structural change through ion‐molecule collision, making use of Time‐Of‐Flight measurements and SIMION simulations

• Published in: Journal of mass spectrometry. 2024-07, Vol.59 (7), p.e5066-n/a
• Main Authors: Solem, Nicolas, Romanzin, Claire, Alcaraz, Christian, Thissen, Roland
• Format: Article
• Language: English
• Subjects: Catalysts; Chemical Sciences; Flight; Identification methods; Ion beams; ion‐molecule reaction; Isomerization; or physical chemistry; proton transport; SIMION; Theoretical and; Time measurement; time‐of‐flight
• ISSN: 1076-5174; 1096-9888; 1096-9888
• DOI: 10.1002/jms.5066

Structural change of ions induced by collision with a neutral has been studied in a guided ion beam tandem mass spectrometer, using Time‐Of‐Flight measurements and SIMION simulation. The exothermic catalytic isomerization of HOC+ to HCO+ is used to explore the new methodology. Isomerization is catalyzed via a proton transport mechanism through the interplay of a neutral molecule, the catalyst. Four different potential catalysts, Ne, D2, CH4, and C18O, were studied at different collision energies. SIMION simulation of the ion path and collision in the instrument leads to the highlight of a specific signature related to the catalytic isomerization in the time‐of‐flight spectra. This signature is used to identify the experimental conditions where isomerization takes place. Only C18O, at low collision energies, gives a clear signature of catalytic isomerization, and a quantitative estimate of the catalyzed isomerization cross‐section and rate constant is derived. This new methodology is sensitive to clear presence of catalyzed isomerization and can be used in instruments designed for cross‐section measurements, provided low collision energy is used and ion bunching is available.