DOI: 10.1063/1.451779. Theoretical studies on polyaniline

10.1063/1.451779

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Theoretical predictions for various neutral and charged forms of polyaniline are presented and discussed. The MNDO semiempirical method is used to predict geometries which serve as input for valence effective Hamiltonian (VEH) calculations of the electronic band structure. The VEH calculations provide predictions for the band gaps, ionization potentials, electron affinities, and redox potentials for the various forms of polyaniline. Where possible, comparison is made to experiment with generally favorable results. The discussion emphasizes the electrochemistry of polyaniline and the structural evolution of the polymer during electrochemical oxidation and reduction.

Bibliography

Boudreaux, D. S., Chance, R. R., Wolf, J. F., Shacklette, L. W., BrÃ©das, J. L., ThÃ©mans, B., AndrÃ©, J. M., & Silbey, R. (1986). Theoretical studies on polyaniline. The Journal of Chemical Physics, 85(8), 4584â4590.

Authors 8

D. S. Boudreaux (first)
R. R. Chance (additional)
J. F. Wolf (additional)
L. W. Shacklette (additional)
J. L. Brédas (additional)
B. Thémans (additional)
J. M. André (additional)
R. Silbey (additional)

References 38 Referenced 150

{'key': '2024021003571659900_r1'}
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10.1080/00268948508074858 / Mol. Cryst. Liq. Cryst. (1985)
10.1080/00268948508074860 / Mol. Cryst. Liq. Cryst. (1985)
10.1021/ar00118a005 / Acc. Chem. Res. (1985)
10.1021/j100254a028 / J. Phys. Chem. (1985)
{'key': '2024021003571659900_r5', 'first-page': '463', 'volume': '3', 'year': '1979', 'journal-title': 'Nouv. J. Chem.'} / Nouv. J. Chem. (1979)
{'key': '2024021003571659900_r6'}
{'key': '2024021003571659900_r6a'}
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{'key': '2024021003571659900_r6c'}
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{'key': '2024021003571659900_r29'}

Dates

Type	When
Created	23 years ago (July 26, 2002, 9:02 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:15 a.m.)
Indexed	2 days, 3 hours ago (Aug. 23, 2025, 12:58 a.m.)
Issued	38 years, 10 months ago (Oct. 15, 1986)
Published	38 years, 10 months ago (Oct. 15, 1986)
Published Print	38 years, 10 months ago (Oct. 15, 1986)

Funders 0

None

BibTeX

@article{Boudreaux_1986, title={Theoretical studies on polyaniline}, volume={85}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451779}, DOI={10.1063/1.451779}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Boudreaux, D. S. and Chance, R. R. and Wolf, J. F. and Shacklette, L. W. and Brédas, J. L. and Thémans, B. and André, J. M. and Silbey, R.}, year={1986}, month=oct, pages={4584–4590} }

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