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Crystal structure plays an important role in determining chemical and mechanical properties of polymers.Elucidating the crystal structure of polymers is extremely difficult particularly in obtaining a sizeable crystal for XRD analysis.This work prove the viability of computer modelling approach interfaced with simulated XRD diffraction. High-performance aromatic polymers based on the 4,4'-biphenylene, 1,3-phenylene,isophthaloyl bis(4,4'-biphenylene) and p-terphenyl units were synthesized and their crystal structures investigated. The polymers show extreme thermal stability and are insoluble in almost all organic solvents.Oligomer and polymer crystal structures were constructed using computational modelling and quantitatively compared with simulated diffraction via Rietveld Analysis. Molecular mechanics force-fields were optimised from conformational and crystal packing data determined from oligomeric analogues by X-ray single-crystal and powder diffraction methods.
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The author was graduated with doctoral degree from The University of Reading,UK in November 2005 .His main research interest is in polymer synthesis of high performance polymer. At present he is attached at Universiti Sains Malaysia as an Associate Professor.
