Abstract
Poly(para-hydroquinone) (PPHQ) was prepared by chemical oxidation reaction using titanium tetrachloride (TiCl4) as an oxidant. Solid-state nuclear magnetic resonance (CPMAS 13C-NMR), infrared absorption, optical absorption, thermal analysis (TGA and DTA), and electron paramagnetic resonance techniques were used to characterize the obtained PPHQ polymer. The correlation between different experimental results justifies the chemical structure and proves the vibrational and optical properties of this polymer. Theoretical calculations based on ab initio density functional theory and semiempirical Austin Model 1 methods were accomplished to elucidate the structure-property relationship of PPHQ polymer. From oligomer 8-hydroquinone, we have predicted the experimentally observed results. This oligomer is considered as model structure, which reproduces the PPHQ polymer characteristics and elucidates the TiCl4 effect on the properties of the polymer under study.