Combined experimental and theoretical study of poly(aniline-co-pyrrole) oligomer

POLYMER

卷:72

Article

Kamran, Muhammad¹  Ullah, Habib²  Shah, Anwar-ul-Haq A.¹  Bilal, Salma³  Tahir, Asif A.²  Ayub, Khurshid⁴ 

[1] Univ Peshawar, Inst Chem Sci, Peshawar 25120, Pakistan

[2] Univ Exeter, ESI, Penryn TR10 9FE, Cornwall, England

[3] Univ Peshawar, Natl Ctr Excellence Phys Chem, Peshawar 25120, Pakistan

[4] COMSATS Inst Informat Technol, Dept Chem, Abbottabad, Pakistan

关键词: DFT;    Poly(Ani-co-Py);    PPy;    PANI;    Band gap;    IR;    UV-vis;    IP;    EA;    HOMO-LUMO;   

DOI  :  10.1016/j.polymer.2015.07.003

来源: Elsevier

【 摘 要 】

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. (C) 2015 Elsevier Ltd. All rights reserved.

【 授权许可】

Free