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Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite

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Marco Antonio Chaer Nascimento

Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 4))

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Abstract

An extensive theoretical study has been carried out to determine barriers for the proton exchange reactions of C2–C4 alkanes in ZSM-5. It was found that cluster size and cavity structure are very important for predicting this barrier. A decrement of up to 20 kcal/mol was observed when employing the periodic model instead of using the small cluster model. Effects of basis set quality and electron correlation to the activation energy are positive and in combination could contribute up to 8 kcal/mol. An extrapolation scheme for estimating the reaction barrier that takes into account effects of cluster size, basis set quality, and electron correlation has been proposed. The regioselectivity and the chain length were discussed.

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Author information

Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Chulalongkorn University, Phyathai Rd., Pathumwan, Bangkok, 10330, Thailand

    Kanjarat Sukrat & Vudhichai Parasuk

  2. Institute of Theoretical Chemistry, University of Vienna, Währingerstraße 17, 1090, Vienna, Austria

    Daniel Tunega & Hans Lischka

  3. Institute of Soil Research, University of Natural Resources and Life Sciences, Peter-Jordan-Straße 82, 1190, Vienna, Austria

    Daniel Tunega & Adelia J. A. Aquino

  4. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX, 79409-1061, USA

    Adelia J. A. Aquino & Hans Lischka

Authors
  1. Kanjarat Sukrat
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  2. Daniel Tunega
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  3. Adelia J. A. Aquino
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  4. Hans Lischka
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  5. Vudhichai Parasuk
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Corresponding author

Correspondence to Hans Lischka .

Editor information

Editors and Affiliations

  1. Departamento de Química Fundamental, Instituto de Química, University of São Paulo, São Paulo, Brazil

    Fernando R. Ornellas

  2. REQUIMTE, Depart. de Química e Bioquimic, University of Porto, Faculty of Science, Porto, Portugal

    Maria João Ramos

Additional information

Dedicated to Professor Marco Antonio Chaer Nascimento and published as part of the special collection of articles celebrating his 65th birthday.

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Sukrat, K., Tunega, D., Aquino, A.J.A., Lischka, H., Parasuk, V. (2014). Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite. In: Ornellas, F., João Ramos, M. (eds) Marco Antonio Chaer Nascimento. Highlights in Theoretical Chemistry, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41163-2_4

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