气相中BF与全顺式1,2,3,4,5,6-六氟环己烷的相互作用
Interaction of BF with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase.
作者信息
Lecours Michael J, Marta Rick A, Steinmetz Vincent, Keddie Neil, Fillion Eric, O'Hagan David, McMahon Terrance B, Hopkins W Scott
机构信息
Department of Chemistry, University of Waterloo , 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada.
Laboratoire Chimie Phyique, CLIO/LCP, Bâtiment 201, Campus Universitaire d'Orsay , 91405 Orsay, France.
出版信息
J Phys Chem Lett. 2017 Jan 5;8(1):109-113. doi: 10.1021/acs.jpclett.6b02629. Epub 2016 Dec 14.
Clusters of all-cis 1,2,3,4,5,6-hexafluorocyclohexane and the dodecafluorododecaboron dianion, [CFH][BF] (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 CHF binds to open trigonal faces of BF 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.
通过实验和计算相结合的研究，对全顺式1,2,3,4,5,6 - 六氟环己烷与十二氟十二硼二价阴离子[CFH][BF]（n = 0 - 4）的团簇进行了研究。在800 - 2000 cm区域的密度泛函理论（DFT）计算和红外多光子解离（IRMPD）光谱表明，CHF通过三点互锁结合模式与BF的开放三角面结合。计算得到的结合相互作用揭示了C - H···F氢键的重要贡献以及结合能，这些结合能在中性 - 阴离子体系中是观察到的最强的之一。
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