A Neutron and X‐Ray Diffraction Study of the Binary Liquid Aromatic System Benzene‐Hexafluorobenzene I. The Pure Components

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Abstract
A series of X‐ray and neutron diffraction experiments has been performed on liquid benzene and hexafluorobenzene in order to find out whether packing effects or electrostatic interactions are the structure determining factors. The results of the experiments are reported together with the determined molecular structures in the liquid phase. The agreement with the intramolecular parameters obtained by other methods is quite good. The existing descriptions of liquid benzene via computer simulations, structure models and statistical mechanical calculations using the “RISM”‐formalism have been compared with the neutron diffraction results. It could be deduced that models assuming a preferred orientation describe the neutron experiments better than the ones with more randomly oriented molecules. The “RISM”‐theory based on a repulsive Lennard‐Jones potential and a 12 site model provides reasonable agreement.