Structure Analysis of Vanadyl Phosphate Intercalated with Acetone

Structure analysis of vanadyl phosphate intercalated with acetone has been carried out using a combination of X-ray powder diffraction, infrared spectroscopy, and molecular mechanics simulations in Cerius2 modeling environment. IR spectroscopy revealed the tautomerism in the interlayer space of VOPO4, i.e., a partial conversion of acetone to the enrol form. Molecular simulations showed that this tautomerism leads to an increase of the orientation disorder of guest species and consequently to the increase of the disorder in layer stacking. This disorder was confirmed by X-ray powder diffraction. The basal spacing d001 obtained from X-ray powder diffraction is 9.04(15) ?. The average value calculated by molecular mechanics simulations d001=9.14(25) ? is slightly higher due to the approximations used for the description of host-guest interaction. The positions and orientations of guest species and the mutual positions of two successive layers have been determined, including the characterization of disorder.