Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process

Sekiguchi O, Meyer V, Letzel M, Kuck D, Uggerud E (2009)
EUROPEAN JOURNAL OF MASS SPECTROMETRY 15(5): 167-181.

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Abstract
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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Sekiguchi O, Meyer V, Letzel M, Kuck D, Uggerud E. Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process. EUROPEAN JOURNAL OF MASS SPECTROMETRY. 2009;15(5):167-181.
Sekiguchi, O., Meyer, V., Letzel, M., Kuck, D., & Uggerud, E. (2009). Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process. EUROPEAN JOURNAL OF MASS SPECTROMETRY, 15(5), 167-181.
Sekiguchi, O., Meyer, V., Letzel, M., Kuck, D., and Uggerud, E. (2009). Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process. EUROPEAN JOURNAL OF MASS SPECTROMETRY 15, 167-181.
Sekiguchi, O., et al., 2009. Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process. EUROPEAN JOURNAL OF MASS SPECTROMETRY, 15(5), p 167-181.
O. Sekiguchi, et al., “Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process”, EUROPEAN JOURNAL OF MASS SPECTROMETRY, vol. 15, 2009, pp. 167-181.
Sekiguchi, O., Meyer, V., Letzel, M., Kuck, D., Uggerud, E.: Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process. EUROPEAN JOURNAL OF MASS SPECTROMETRY. 15, 167-181 (2009).
Sekiguchi, Osamu, Meyer, Verena, Letzel, Matthias, Kuck, Dietmar, and Uggerud, Einar. “Energetics and reaction mechanisms for the competitive losses of H-2, CH4 and C2H4 from protonated methylbenzenes-implications to the methanol-to-hydrocarbons (MTH) process”. EUROPEAN JOURNAL OF MASS SPECTROMETRY 15.5 (2009): 167-181.
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