M. Shibata et al., THE MOLECULAR-STRUCTURE AND POLARIZABILITIES OF POLY(ARYL ETHER KETONE)S, Macromolecular theory and simulations, 5(2), 1996, pp. 347-356
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.