Characterization and structure-property relationship of chemical oxidative polymerization of poly(para-hydroquinone)

• Published in: Journal of applied polymer science Vol. 118; no. 2; pp. 711 - 720
• Main Authors: Tibaoui, T., Ayachi, S., Hamidi, M., Bouachrine, M., Paris, M., Alimi, K.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.10.2010; Wiley
• Subjects: Applied sciences; calculations; Condensed Matter; conjugated polymers; Density functional theory; Electron paramagnetic resonance; Exact sciences and technology; FTIR; Infrared absorption; Materials Science; Mathematical models; NMR; Oligomers; Optical properties; Organic polymers; Physicochemistry of polymers; Physics; Polymerization; Preparation, kinetics, thermodynamics, mechanism and catalysts; Reproduction; structure-property relations; Tetrachlorides; Molecular structure; Ab initio method; Experimental study; Oligomer; Modeling; Functional polymer; Thermal stability; Titanium IV Chlorides; Thermal properties; Conjugated polymer; structure-property relations; Electronic structure; NMR; Phenylene derivative polymer; Optical properties; FTIR; Density functional method; Property structure relationship; Oxidative polymerization; calculations; Optical absorption; conjugated polymers
• ISSN: 0021-8995; 1097-4628; 1097-4628
• DOI: 10.1002/app.31226

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. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010