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 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.

Citation

Michael J Lecours, Rick A Marta, Vincent Steinmetz, Neil Keddie, Eric Fillion, David O'Hagan, Terrance B McMahon, W Scott Hopkins. Interaction of B12F122- with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase. The journal of physical chemistry letters. 2017 Jan 05;8(1):109-113

PMID: 27966976

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