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Modelling disorder in 3,3′-dimethoxybenzil, C16H14O4
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Darren J. Goossens
Veröffentlicht/Copyright:
25. September 2009
Abstract
This work is part of an extended study of benzil (C14H10O2) and some of its derivatives which aims to understand the role of molecular flexibility in crystal packing and polymorphism. Significant steps have been made in modelling the structured thermal diffuse scattering from 3,3′-dimethoxybenzil, C16H14O4. It appears that the structure can be considered as a stack of layers of molecules in which interactions are strongest within the layers. The layers interact weakly along the a direction but more strongly along c, so shearing of the planes relative to each other is energetically likely. The molecule must be treated as flexible for a good model to be found.
Published Online: 2009-9-25
Published in Print: 2005-12-1
© by Oldenbourg Wissenschaftsverlag, München, Germany
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Artikel in diesem Heft
- Grazing incidence diffraction of cadmium arachidate multilayers at the solid-liquid interface
- Editorial: Diffuse Scattering
- Diffuse scattering from microstructures and mesostructures
- Atomic pair distribution function analysis of materials containing crystalline and amorphous phases
- Determination of phonon dispersion relations by X-ray thermal diffuse scattering
- Diffuse scattering and disorder in zirconia
- Disorder, structured diffuse scattering and the transmissionelectron microscope
- Modelling disorder in 3,3′-dimethoxybenzil, C16H14O4
- Diffuse scattering and phason modes in the i-AlPdMn quasicrystalline phase
- Problems in measuring diffuse X-ray scattering
- Case studies of molecular disorder
- Stacking disorder: the hexagonal polymorph of tris(bicyclo[2.1.1]hexeno)benzene and related examples
- Diffuse X-ray scattering from tiny sample volumes
- Magnetic short-range order in disordered and ordered binary alloys
- Diffuse scattering in the layered perovskites
- Cooperative Evolution — a new algorithm for the investigation of disordered structures via Monte Carlo modelling
