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Chen XP, Jiang JK, Liang QH, et al. First-principles study of the effect of functional groups on polyaniline backbone. Sci Rep. 2015;5:16907doi: 10.1038/srep16907.
Chen, X. P., Jiang, J. K., Liang, Q. H., Yang, N., Ye, H. Y., Cai, M., Shen, L., Yang, D. G., & Ren, T. L. (2015). First-principles study of the effect of functional groups on polyaniline backbone. Scientific reports, 516907. https://doi.org/10.1038/srep16907
Chen, X P, et al. "First-principles study of the effect of functional groups on polyaniline backbone." Scientific reports vol. 5 (2015): 16907. doi: https://doi.org/10.1038/srep16907
Chen XP, Jiang JK, Liang QH, Yang N, Ye HY, Cai M, Shen L, Yang DG, Ren TL. First-principles study of the effect of functional groups on polyaniline backbone. Sci Rep. 2015 Nov 20;5:16907. doi: 10.1038/srep16907. PMID: 26584671; PMCID: PMC4653613.
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Sci Rep. 2015 Nov 20;5:16907. doi: 10.1038/srep16907.

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

Scientific reports

X P Chen, J K Jiang, Q H Liang, N Yang, H Y Ye, M Cai, L Shen, D G Yang, T L Ren

Affiliations

  1. Institute of Microelectronics, Tsinghua University, 100084 Beijing, China.
  2. The Faculty of Mechanical &Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
  3. Delft Institute of Microsystems and Nanoelectronics, Delft University of Technology, Delft 2628CD, The Netherlands.

PMID: 26584671 PMCID: PMC4653613 DOI: 10.1038/srep16907

Abstract

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.

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