Association and liquid structure of pyridine–acetic acid mixtures determined from neutron scattering using a ‘free proton’ EPSR simulation model

Abstract

The liquid structure of pyridine–acetic acid mixtures have been investigated using neutron scattering at various mole fractions of acetic acid, χ_HOAc = 0.33, 0.50, and 0.67 and compared to the structures of neat pyridine and acetic acid. Data has been modelled using empirical potential structure refinement (EPSR) with a ‘free proton’ reference model, which has no prejudicial weighting towards either the existence of molecular or ionised species. Analysis of the neutron scattering results shows the existence of hydrogen-bonded acetic acid chains with pyridine inclusions, rather than the formation of an ionic liquid by proton transfer.