TY - DATA T1 - Interaction of B12F122– with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase PY - 2016/12/07 AU - Michael J. Lecours AU - Rick A. Marta AU - Vincent Steinmetz AU - Neil Keddie AU - Eric Fillion AU - David O’Hagan AU - Terrance B. McMahon AU - W. Scott Hopkins UR - https://acs.figshare.com/articles/journal_contribution/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/4334411 DO - 10.1021/acs.jpclett.6b02629.s001 L4 - https://ndownloader.figshare.com/files/7058192 KW - ci KW - B 12 F 12 KW - C 6 H 6 F 6 KW - C 6 F 6 H 6 KW - Gas Phase Clusters KW - binding motif KW - dodecafluorododecaboron dianion KW - DFT calculations KW - binding energies KW - neutral-anion system KW - binding interactions KW - IRMPD spectra N2 - 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. ER -