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 sym...
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