A recently developed method for fitting a Monte Carlo computer-simulation model to observed single-crystal diffuse X-ray scattering has been used to study the diffuse scattering in 4,4′-dimethoxybenzil, C16H14O4. A model involving only nine parameters, consisting of seven intermolecular force constants and two intramolecular torsional force constants, was refined to give an agreement factor, \omega R = \left[ \textstyle\sum \omega \, (\Delta I \,)^2 / \sum \omega \, I_{\rm obs}^2 \right] ^{1/2}, of 18.1% for 118 918 data points in two sections of data. The model was purely thermal in nature. The analysis has shown that the most prominent features of the diffraction patterns, viz. diffuse streaks that occur normal to the {\rm [1 0 }\overline {\rm 1}] direction, are due to longitudinal displacement correlations along chains of molecules extending in this direction. These displacements are transmitted from molecule to molecule via contacts involving pairs of hydrogen bonds between adjacent methoxy groups. In contrast to an earlier study of benzil itself, it was not found to be possible to determine, with any degree of certainty, the torsional force constants for rotations about the single bonds in the molecule. It is supposed that this result may be due to the limited data available in the present study.
Structural Study of Zr50Cu50 Amorphous Alloy by Anomalous X-ray Scattering Coupled with Reverse Monte-Carlo Simulation
