Combined experimental and theoretical study of poly(aniline-co-pyrrole) oligomer
Kamran, Muhammad; Ullah, Habib; Shah, Anwar-ul-Haq A.; et al.Bilal, Salma; Tahir, Asif A.; Ayub, Khurshid
Date: 20 July 2015
Article
Journal
Polymer
Publisher
Elsevier
Publisher DOI
Abstract
Quantum mechanical calculations are performed to establish the structure of an oligomer of aniline and pyrrole [Poly(Ani-co-Py)], through comparison of experimental and theoretically calculated properties, including conductivity. The copolymer was synthesized through chemical oxidative polymerization and then confirmed from the ...
Quantum mechanical calculations are performed to establish the structure of an oligomer of aniline and pyrrole [Poly(Ani-co-Py)], through comparison of experimental and theoretically calculated properties, including conductivity. The copolymer was synthesized through chemical oxidative polymerization and then confirmed from the experimental IR, UV-vis, mass spectra, elemental, XRD, TGA, and SEM analysis. Quantum mechanical calculations are performed at Density Functional Theory (DFT) and Time dependent DFT (TD-DFT) methods for the electronic and spectroscopic properties of the oligomer. A very nice correlation is found between the theory and experiment which consequences the structure of Poly(Ani-co-Py). Poly(Ani-co-Py) is not explored like other conducting polymers; however, by tuning this molecular structure, the electro-active nature of this material can be enhanced adequately.
Engineering
Faculty of Environment, Science and Economy
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