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- W2102097722 abstract "Cracking of an all-trans n-alkane, via idealized Lewis acid and Bronsted acid catalysis, was examined using density functional theory. Optimized geometries and transitions states were determined for catalyst−reactant complexes, using AlCl3 and HCl·AlCl3 as the Lewis and Bronsted acids. For the Lewis acid cycle, hydride-transfer steps are seen to have large barriers in both forward and reverse directions, and an unstable physisorbed carbenium ion (lying 20 kcal mol-1 above the chemisorbed intermediate) is the launching point for the β-scission that leads to products. For the Bronsted acid cycle, proton-transfer steps have smaller barriers in both forward and reverse directions, and a semistable physisorbed alkanium ion is the launching point for the alkanium α-scission that leads to products. In the idealized Lewis cycle, formation of HCl units (and hence Bronsted acids) was found to be a common side reaction. A recent ionic-liquid catalysis study is mentioned as motivation, although our study is not a computational modeling study; we are more interested in the fundamental differences between Brosnted and Lewis mechanisms rather than merely mimicking a particular system. However, results of exploratory optimizations of various intermediates with Al2Cl7- as the catalyst are presented to provide the first step for future modeling studies on the ionic liquid system." @default.
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- W2102097722 date "2005-06-28" @default.
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- W2102097722 title "A Theoretical Comparison of Lewis Acid vs Bronsted Acid Catalysis for <i>n-</i>Hexane → Propane + Propene" @default.
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- W2102097722 doi "https://doi.org/10.1021/jp050223h" @default.
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