First-principles study of the effect of functional groups on polyaniline backbone

We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate th...

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Bibliographic Details
Published in:Scientific reports 2015-11, Vol.5 (1), p.16907-16907, Article 16907
Main Authors: Chen, X. P., Jiang, J. K., Liang, Q. H., Yang, N., Ye, H. Y., Cai, M., Shen, L., Yang, D. G., Ren, T. L.
Format: Article
Language:English
Subjects:
119/118
639/301/1005/1007
639/301/1034/1038
Chemical reactions
Conductivity
Energy
Humanities and Social Sciences
multidisciplinary
Polarity
Polymers
Science
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Summary:We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep16907