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dc.contributor.authorKamran, Muhammad
dc.contributor.authorUllah, Habib
dc.contributor.authorShah, Anwar-ul-Haq A.
dc.contributor.authorBilal, Salma
dc.contributor.authorTahir, Asif A.
dc.contributor.authorAyub, Khurshid
dc.date.accessioned2016-03-15T17:10:16Z
dc.date.issued2015-07-20
dc.description.abstractQuantum 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.en_GB
dc.identifier.citationVol. 72, pp. 30 - 39en_GB
dc.identifier.doi10.1016/j.polymer.2015.07.003
dc.identifier.urihttp://hdl.handle.net/10871/20729
dc.language.isoenen_GB
dc.publisherElsevieren_GB
dc.rights.embargoreasonPublisher policyen_GB
dc.rights© 2015 Elsevier Ltd.
dc.titleCombined experimental and theoretical study of poly(aniline-co-pyrrole) oligomeren_GB
dc.typeArticleen_GB
dc.identifier.issn0032-3861
dc.identifier.journalPolymeren_GB


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