Interaction of B12F122- with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase

Interaction of B12F122- with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase

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 trig...

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Bibliographic Details
Published in:The journal of physical chemistry letters Vol. 8; no. 1; pp. 109 - 113
Main Authors: Lecours, Michael J, Marta, Rick A, Steinmetz, Vincent, Keddie, Neil, Fillion, Eric, O'Hagan, David, McMahon, Terrance B, Hopkins, W Scott
Format: Journal Article
Language:English
Published: 05-01-2017
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Summary: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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ISSN:1948-7185
DOI:10.1021/acs.jpclett.6b02629