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- W1979650558 abstract "The first step of the catalytic cracking of alkanes over zeolites, i.e., carbenium ion generation, has been the subject of a theoretical MO-study by considering the interaction between a Brönsted site model (isolated proton) and a large chain normal alkane. n-Heptane has been considered as a good model of a large alkane, since a lot of experimental data on its cracking is available. The MINDO/3 semiempirical approach has been adopted but a previous comprehensive MINDO/3 test calculation on the protonated propane surface has been performed. The main conclusions are: (1) MINDO/3 gives an accurate description of the main features of the protonated propane energy surface as well as of its dehydrogenation and cracking reactions; (2) Two main types of minima are found for alkanes when protonated over secondary carbon and the interconversion barriers between them are greater than the barriers for dehydrogenation and cracking; (3) Dehydrogenation and cracking processes start from different minimum structure and present relatively small activation energies." @default.
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- W1979650558 date "1984-03-01" @default.
- W1979650558 modified "2023-10-18" @default.
- W1979650558 title "Large protonated alkanes reaction surface model including a test for MINDO/3" @default.
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- W1979650558 doi "https://doi.org/10.1016/0166-1280(84)80101-3" @default.
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