Particularly strong C-H...pi interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane
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We present the first high-level ab initio benchmark study of the interaction energy between fluorocyclohexanes and benzene. These compounds form CH...pi interactions with aromatic solvents which causes notable shielding of the axial cyclohexane protons. For the recently synthesised all-cis 1,2,3,4,5,6-hexafluorocyclohexane the interaction energy with benzene amounts to -7.9 kcal/mol and -6.4 kcal/mol at the MP2 and SCS-MP2 levels, respectively (extrapolated to the complete basis set limit), which according to dispersion-corrected density functional calculations, is largely due to dispersion.
Cormanich , R , Keddie , N S , Rittner , R , O'Hagan , D & Buehl , M 2015 , ' Particularly strong C-H...pi interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane ' , Physical Chemistry Chemical Physics , vol. In press . https://doi.org/10.1039/C5CP04537A
Physical Chemistry Chemical Physics
Copyright 2015 the Authors. This work is made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://dx.doi.org/10.1039/C5CP04537A
DescriptionThe authors thank EaStCHEM and the University of St Andrews for access to a computing facility managed by Dr H. Fruchtl, CNPq and FAPESP for the studentship for R.A.C. (#2011/01170-1, FAPESP) and for financial support (#2014/25903-6), as well as CNPq for the fellowship for R.R. DO’H thanks the Royal Society for a Wolfson Research Merit Award.
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