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Interaction of B12F122- with All-cis 1,2,3,4,5,6 hexafluorocyclohexane in the gas phase

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Author(s)

Michael J. Lecours, Rick A. Marta, Vincent Steinmetz, Neil Keddie, Eric Fillion, David O'Hagan, Terrance B. McMahon, W. Scott Hopkins

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Abstract

Clusters of all-cis 1,2,3,4,5,6-hexafluorocyclohexane and the dodecafluorododecaboron dianion, [C6F6H6]n[B12F12]2– (n = 0–4), are investigated in a combined experimental and computational study. DFT calculations and IRMPD spectra in the region of 800–2000 cm–1 indicate that C6H6F6 binds to open trigonal faces of B12F122– via a three-point interlocking binding motif. Calculated binding interactions reveal substantial contributions from C–H···F hydrogen bonding and binding energies that are among the strongest observed for a neutral-anion system.
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Original languageEnglish
Pages (from-to)109-113
JournalJournal of Physical Chemistry Letters
Volume8
Issue number1
Early online date7 Dec 2016
DOIs
Publication statusPublished - 5 Jan 2017

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