H. Colquhoun, P. Aldred, F. H. Kohnke
Jan 23, 2002
Citations
1
Influential Citations
14
Citations
Journal
Macromolecules
Abstract
The structures of poly(1,4-phenylenesulfone), [1,4-ArSO2]n (Ar = 1,4-phenylene), and its tetrasulfone oligomer ArSO2ArSO2ArSO2ArSO2Ar (Ar = phenyl or 1,4-phenylene) have been determined from X-ray powder diffraction data interfaced to molecular simulation and diffraction modeling. An initial model for the tetrasulfone oligomer was developed using conformational and packing information obtained from a single-crystal X-ray determination of the structure of the trisulfone ArSO2ArSO2ArSO2Ar, in which the aromatic ring planes lie essentially orthogonal to a plane defined by the bridging C−S−C groups. Energy-minimization and crystallographic refinement of the tetrasulfone structure by Pawley and Rietveld methods yielded an agreement factor (Rwp) of 15.3%., and an analogous approach led to solution of the crystal structure of poly(1,4-phenylenesulfone) (Rwp = 5.5%). In all three structures, the diaryl sulfone units adopt near-perfect open-book conformations and the molecules crystallize with the aromatic rings o...