Abstract
Abstract : The functional group contribution to molar refraction and refractive index of pi-conjugated polymers has been evaluated from the available refractive index dispersion data for 33 conjugated polymers. The Lorentz-Lorenz molar refraction (Ru) of 24 functional groups commonly found in conjugated polymers was determined and tabulated at selected wavelengths between 700 and 2500 nm to provide a basis for the computational prediction of the refractive index of conjugated polymers. A significant improvement on the accuracy of semiempirical prediction of the refractive index of conjugated polymers was achieved by using the new Ru data (0.9% average error) compared to previous literature molar refraction data (14.8% average error). The new molar refraction data accounted well for the effects of optical dispersion, pi-electron delocalization, and molecular structure on the refractive index of conjugated polymers. The wavelength dependent refractive indices of several well-known conjugated polymers, trans-polyacetylene, poly(p-phenylene), poly(p-phenylenevinylene), poly(2,5-dimethoxy-p-phenylenevinylene) polythiophene, and poly(2,5-thiophenediylvinylene), were predicted from the new molar refraction data.
Published Version
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