کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5179806 | 1502534 | 2015 | 10 صفحه PDF | دانلود رایگان |
- Determination of chemical structure of Poly(Ani-co-Py).
- Co-polymerization conducting polymer.
- Determine decrease or increase in conductivity on copolymerization.
- Validate the structure of Poly(Ani-co-Py) through experimental and theoretical studies.
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.
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Journal: Polymer - Volume 72, 18 August 2015, Pages 30-39