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From the same journal

Structural and thermochemical studies of pyrrolidine borane and piperidine borane by gas electron diffraction and quantum chemical calculations

Research output: Contribution to journalArticle

Published copy (DOI)

Author(s)

  • Aliyu M. Ja’o
  • Derek A. Wann
  • Conor D. Rankine
  • João P.F. Nunes
  • Jean Claude Guillemin
  • Sarah L. Masters

Department/unit(s)

Publication details

JournalStructural Chemistry
DateAccepted/In press - 21 Sep 2020
DateE-pub ahead of print (current) - 7 Oct 2020
Early online date7/10/20
Original languageEnglish

Abstract

The gaseous structures, thermochemical properties and dehydrogenation reaction energy profiles of the borane complexes of pyrrolidine and piperidine have been investigated using gas electron diffraction (GED) and state-of-the-art computational methods. These complexes are of interest because of their potential as hydrogen storage materials for future onboard transport applications. A comparative structural and thermochemical analysis revealed structures with a slight difference in the essential B–N bond length, with the piperidine borane having a longer bond even though it has a stronger B–N bond according to predicted bond dissociation energies, a trend common with amine boranes. To identify the most favourable dehydrogenation pathway, BH3-catalysed and BH3-uncatalysed dehydrogenation channels have been explored, where the former has been shown to be the favourable process for both complexes. The energy requirements for the hydrogen release reactions are expected to be minimal as evidenced from the calculated dehydrogenation reaction energies, implying their suitability for onboard chemical hydrogen storage.

Bibliographical note

© 2020 Springer Science+Business Media, LLC, part of Springer Nature. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.

    Research areas

  • Amine boranes, Dehydrogenation, Gas electron diffraction, Hydrogen storage

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