THE MOLECULAR-STRUCTURE AND POLARIZABILITIES OF POLY(ARYL ETHER KETONE)S

The molecular structure and polarizabilities of poly(aryl ether ketone )s were investigated with quantum chemical calculations, based on the fully optimized structures of model compounds (S-5: ArCOArOArOArCOAr a nd BS6: ArOArCOArArCOArOAr) for their chain segments. The results show ed that the average dihedral angle between their aromatic rings was in the range of 36 degrees-37 degrees relative to the molecular zig-zag plane. Especially, when a biphenyl group was introduced into the molec ular chain of this polymer, its two aromatic rings were distorted by 4 8.0 degrees to each other. Also, the calculation results of refractive indices for pure crystals obtained by using the structural parameters were in good accordance with those reported in the literature.