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

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

doi:10.1021/acs.jpclett.6b02629.s001

jz6b02629_si_001.pdf (1.1 MB)

Interaction of B₁₂F₁₂^2– with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase

journal contribution

posted on 2016-12-07, 00:00 authored by Michael J. Lecours, Rick A. Marta, Vincent Steinmetz, Neil Keddie, Eric Fillion, David O’Hagan, Terrance B. McMahon, W. Scott Hopkins

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 B₁₂F₁₂^2– 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.