Interaction of B<sub>12</sub>F<sub>12</sub><sup>2–</sup> with All-<i>cis</i> 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase

Clusters of all-<i>cis</i> 1,2,3,4,5,6-hexafluorocyclohexane and the dodecafluorododecaboron dianion, [C<sub>6</sub>F<sub>6</sub>H<sub>6</sub>]<sub><i>n</i></sub>[B<sub>12</sub>F<sub>12</sub>]<sup>2–</sup> (<i>n</i> = 0–4), are investigated in a combined experimental and computational study. DFT calculations and IRMPD spectra in the region of 800–2000 cm<sup>–1</sup> indicate that C<sub>6</sub>H<sub>6</sub>F<sub>6</sub> binds to open trigonal faces of B<sub>12</sub>F<sub>12</sub><sup>2–</sup> 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.