Acta Crystallographica Section A

Foundations of Crystallography

Volume 57, Part 1 (January 2001)

research papers

Acta Cryst. (2001). A57, 101-109 [ doi:10.1107/S0108767300013659 ]

Diffuse X-ray scattering from benzil, C₁₄H₁₀O₂: analysis via automatic refinement of a Monte Carlo model

T. R. Welberry, D. J. Goossens, A. J. Edwards and W. I. F. David

Abstract: 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 benzil, diphenylethanedione, C₆H₅-CO-CO-C₆H₅. A model involving 13 parameters consisting of 11 intermolecular force constants, a single intramolecular torsional force constant and a local Debye-Waller factor was refined to give an agreement factor, $R = [\textstyle \sum \omega(\Delta I){}^2/\textstyle \sum \omega I_{\rm obs}^2]{}^{1/2}$ , of 14.5% for 101324 data points. The model was purely thermal in nature. The analysis has shown that the diffuse lines, which feature so prominently in the observed diffraction patterns, are due to strong longitudinal displacement correlations. These are transmitted from molecule to molecule via a network of contacts involving hydrogen bonding of an O atom on one molecule and the para H atom of the phenyl ring of a neighbouring molecule. The analysis also allowed the determination of a torsional force constant for rotations about the single bonds in the molecule. This is the first diffuse scattering study in which measurement of such internal molecular torsion forces has been attempted.

Keywords: diffuse X-ray scattering; benzil.