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

作者：McCune Jade A; Turner Adam H; Coleman Fergal; White Caithlin M; Callear Samantha K; Youngs Tristan G A; Swadzba Kwasny Malgorzata; Holbrey John D^*

来源：Physical Chemistry Chemical Physics, 2015, 17(10): 6767-6777.

DOI：10.1039/c4cp05746e

The liquid structure of pyridine acetic acid mixtures have been investigated using neutron scattering at various mole fractions of acetic acid, x(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.

• 出版日期2015-3-14