Interaction of B 12 F 12 2- with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase

• Published in: The journal of physical chemistry letters Vol. 8; no. 1; pp. 109 - 113
• Main Authors: Lecours, Michael J, Marta, Rick A, Steinmetz, Vincent, Keddie, Neil, Fillion, Eric, O'Hagan, David, McMahon, Terrance B, Hopkins, W Scott
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 05-01-2017
• Subjects: Chemical Physics; Physics; SPECTRUM DEOXOFLUORINATING AGENT
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.6b02629

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