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• W2003665539 abstract "The 1:1 complex between benzene and hexafluorobenzene has been studied in liquid krypton. Molecular dynamics simulations on the solutions predict that the lifetime of the complex varies between 33(20) ps at 126 K and 17(5) ps at 158 K, long enough to allow detection of the complex by infrared spectroscopy. Infrared spectroscopy in the 125−165 K temperature range of solutions in liquid krypton containing hexafluorobenzene and benzene, benzene-d1, sym-benzene-d3, or benzene-d6 reveal the presence of bands due to the complex. From an analysis of the spectra as a function of temperature, the complexation enthalpy in solution was determined to be −6.0(2) kJ mol-1. The liquid-phase complexation enthalpy was transformed into a gas-phase value of −12.3 kJ mol-1 by correcting for the solvent influences using free energy perturbation theory Monte Carlo simulations of the solutions. Ab initio calculations, at the MP2/6-31G(d) level, predict a complexation energy of −16.8 kJ mol-1 and show that the complex has Cs symmetry with the two aromatic rings slightly shifted and tilted away from 6-fold symmetry. A critical comparison of the ab initio frequencies with experimentally observed complex bands confirms literature data on the failure of the out-of-plane force field for benzene at the ab initio level employed." @default.
• W2003665539 created "2016-06-24" @default.
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• W2003665539 date "2003-11-20" @default.
• W2003665539 modified "2023-09-24" @default.
• W2003665539 title "Direct Measurement of the Stability of the Supramolecular Synthon C₆H₆·C₆F₆" @default.
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• W2003665539 doi "https://doi.org/10.1021/jp035839q" @default.
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