Disorder and Motion in Crystal Structures: Nuisance and Opportunities
Keywords:Anisotropic displacement parameters, Diffuse scattering, Disorder, Molecular motion, Supramolecular chemistry
AbstractConventional structure analysis averages the structure of an entire crystal into a single unit cell. If there is disorder and thermal motion, this averaging obscures information on local structure, intermolecular interactions and molecular dynamics. Nonetheless structural detail at the molecular and supramolecular level can be retrieved even for heavily disordered molecular materials by analyzing their diffuse scattering. Molecular dynamics can be elucidated and distinguished from disorder on the basis of atomic displacement parameters (ADPs) determined over a range of temperatures from conventional structure analyses. Such studies are now becoming feasible for molecular crystals through improved experimental techniques, faster computers and new algorithms.
How to Cite
H.-B. Bürgi, T. Weber, Chimia 2001, 55, 510, DOI: 10.2533/chimia.2001.510.
Copyright (c) 2001 Swiss Chemical Society
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.