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• W2075107730 startingPage "2603" @default.
• W2075107730 abstract "The activity and selectivity towards carbonylation presented by Brønsted acid sites located inside the 8MR pockets or in the main 12MR channels of mordenite is studied by means of quantum-chemical calculations, and the mechanistic differences between methanol and DME carbonylation are investigated. The selectivity towards carbonylation is higher inside the 8MR pockets, where the competitive formation of DME and hydrocarbons that finally leads to catalyst deactivation is sterically impeded. Moreover, inclusion of dispersion interactions in the calculations leads to agreement between the calculated activation barriers for the rate determining step and the experimentally observed higher reactivity of methoxy groups located inside the 8MR channels." @default.
• W2075107730 created "2016-06-24" @default.
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• W2075107730 date "2011-01-01" @default.
• W2075107730 modified "2023-10-16" @default.
• W2075107730 title "Mechanistic differences between methanol and dimethyl ether carbonylation in side pockets and large channels of mordenite" @default.
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• W2075107730 doi "https://doi.org/10.1039/c0cp01996h" @default.
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