title: Crystal and molecular simulation of high-performance polymers.
abstract: Single-crystal X-ray analyses of oligomeric models for high-performance aromatic polymers, interfaced to computer-based molecular modeling and diffraction simulation, have enabled the determination of a range of previously unknown polymer crystal structures from X-ray powder data. Materials which have been successfully analyzed using this approach include aromatic polyesters, polyetherketones, polythioetherketones, polyphenylenes, and polycarboranes. Pure macrocyclic homologues of noncrystalline polyethersulfones afford high-quality single crystals-even at very large ring sizes-and have provided the first examples of a "protein crystallographic" approach to the structures of conventionally amorphous synthetic polymers.
authors.affiliation: Department of Chemistry, University of Salford, Salford M5 4WT, U.K.
authors.forename: H M
authors.initials: HM
authors.lastname: Colquhoun
authors.forename: D J
authors.initials: DJ
authors.lastname: Williams
mesh_terms: D018360:Crystallography, X-Ray; D008956:Models, Chemical; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers