Interaction of B12F122- with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase
Michael J Lecours1, Rick A Marta1, Vincent Steinmetz2
1Department of Chemistry, University of Waterloo , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada.
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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