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Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids

TitleAb Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids
Publication TypeJournal Article
Year of Publication2016
AuthorsCarlin, CM, Gordon, MS
JournalJournal of Physical Chemistry A
Volume120
Pagination6059-6063
Date Published08
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000381236200012
Keywordsanions, chemistry, hypergolic fuels, physical-properties, physics
Abstract

addition, the net proton transfer energies from the cations to a set of previously studied anions was calculated, demonstrating an inverse correlation between the net proton transfer energy and the likelihood that the cation/anion combination will react hypergolically with white fuming nitric acid. It is suggested that this correlation occurs due to a balance between the energy released by the proton transfer and the rate of proton transfer as, determined by the ionicity of the ionic liquid.

DOI10.1021/acs.jpca.6b02990
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Alternate JournalJ. Phys. Chem. A