title: Interaction of B12F122-with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase.
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-1indicate that C6H6F6binds 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.
authors.affiliation: Department of Chemistry, University of Waterloo , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Lecours
authors.affiliation: Department of Chemistry, University of Waterloo , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada.
authors.forename: Rick A
authors.initials: RA
authors.lastname: Marta
authors.affiliation: Laboratoire Chimie Phyique, CLIO/LCP, Bâtiment 201, Campus Universitaire d'Orsay , 91405 Orsay, France.
authors.forename: Vincent
authors.initials: V
authors.lastname: Steinmetz
authors.affiliation: EastCHEM School of Chemistry, University of St. Andrews , North Haugh, St. Andrews KY16 9ST, United Kingdom.
authors.forename: Neil
authors.initials: N
authors.lastname: Keddie
authors.affiliation: Department of Chemistry, University of Waterloo , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada.
authors.forename: Eric
authors.initials: E
authors.lastname: Fillion
authors.affiliation: EastCHEM School of Chemistry, University of St. Andrews , North Haugh, St. Andrews KY16 9ST, United Kingdom.
authors.forename: David
authors.initials: D
authors.lastname: O'Hagan
authors.affiliation: Department of Chemistry, University of Waterloo , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada.
authors.forename: Terrance B
authors.initials: TB
authors.lastname: McMahon
authors.affiliation: Department of Chemistry, University of Waterloo , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada.
authors.forename: W Scott
authors.identifier: http://orcid.org/0000-0003-1617-9220
authors.initials: WS
authors.lastname: Hopkins