期刊
EUROPEAN JOURNAL OF MASS SPECTROMETRY
卷 15, 期 2, 页码 167-181出版社
IM PUBLICATIONS
DOI: 10.1255/ejms.953
关键词
gas-phase ion chemistry; mass spectrometry; methylbenzenes; methanol-to-hydrocarbons; zeolite; alkylbenzenium ions
We report the unimolecular decomposition following collisional activation of protonated mono-, di- and trimethylbenzenes as a function of collision energy. The resulting energy-resolved mass spectra are then used for the quality control of high-level quantum chemical models of the respective potential energy surfaces. Distinction is made between direct dissociation products (CH4 or H-2) and indirect products (alkenes), since formation of the latter requires extensive rearrangement of the molecular skeleton. Very good consistency was found between model and experiment. The models thereby provide a solid foundation for discussing the reaction mechanisms of the industrial methanol-to-hydrocarbon process. The tosses of CH4, C2H4 and C3H6 from mesitylenium ions have been studied by C-13 and H-2 labelling and the alkene tosses were found to occur via irreversible isomerisation pathways.
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