| Abstract: | 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 (S5: ArCOArOArOArCOAr and BS6: ArOArCOArArCOArOAr) for their chain segments. The results showed that the average dihedral angle between their aromatic rings was in the range of 36°−37° relative to the molecular zig-zag plane. Especially, when a biphenyl group was introduced into the molecular chain of this polymer, its two aromatic rings were distorted by 48.0° 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. |
