Interaction of B12F122–sup> with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase

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• 作者：Michael J. Lecours ; Rick A. Marta ; Vincent Steinmetz ; Neil Keddie ; Eric Fillion ; David O’Hagan ; Terrance B. McMahon ; W. Scott Hopkins
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2017
• 出版时间：January 5, 2017
• 年：2017
• 卷：8
• 期：1
• 页码：109-113
• 全文大小：328K
• ISSN：1948-7185

文摘

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