Polyaniline: A theoretical study

R. R. Chance; D. S. Boudreaux; J. F. Wolf; L. W. Shacklette; R. Silbey; B. Themans; J. M. Andre; J. L. Bredas

doi:10.1016/0379-6779(86)90014-7

Polyaniline: A theoretical study

R. R. Chance^*, D. S. Boudreaux, J. F. Wolf, L. W. Shacklette, R. Silbey, B. Themans, J. M. Andre, J. L. Bredas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

Abstract

Theoretical predictions for various neutral and charged forms of polyaniline are presented and discussed. The MNDO semiempirical method is used to predict geometrics, 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 very favorable results. The discussion emphasizes the electrochemistry of polyaniline in aqueous media and the structural evolution of the polymer during electrochemical oxidation and reduction. A model is proposed for the redox behavior of polyaniline, which is consistent with experiment and VEH predictions.

Original language	English (US)
Pages (from-to)	105-114
Number of pages	10
Journal	Synthetic Metals
Volume	15
Issue number	2-3
DOIs	https://doi.org/10.1016/0379-6779(86)90014-7
State	Published - 1986
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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title = "Polyaniline: A theoretical study",

abstract = "Theoretical predictions for various neutral and charged forms of polyaniline are presented and discussed. The MNDO semiempirical method is used to predict geometrics, 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 very favorable results. The discussion emphasizes the electrochemistry of polyaniline in aqueous media and the structural evolution of the polymer during electrochemical oxidation and reduction. A model is proposed for the redox behavior of polyaniline, which is consistent with experiment and VEH predictions.",

author = "Chance, {R. R.} and Boudreaux, {D. S.} and Wolf, {J. F.} and Shacklette, {L. W.} and R. Silbey and B. Themans and Andre, {J. M.} and Bredas, {J. L.}",

year = "1986",

doi = "10.1016/0379-6779(86)90014-7",

language = "English (US)",

volume = "15",

pages = "105--114",

journal = "Synthetic Metals",

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TY - JOUR

T1 - Polyaniline

T2 - A theoretical study

AU - Chance, R. R.

AU - Boudreaux, D. S.

AU - Wolf, J. F.

AU - Shacklette, L. W.

AU - Silbey, R.

AU - Themans, B.

AU - Andre, J. M.

AU - Bredas, J. L.

PY - 1986

Y1 - 1986

N2 - Theoretical predictions for various neutral and charged forms of polyaniline are presented and discussed. The MNDO semiempirical method is used to predict geometrics, 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 very favorable results. The discussion emphasizes the electrochemistry of polyaniline in aqueous media and the structural evolution of the polymer during electrochemical oxidation and reduction. A model is proposed for the redox behavior of polyaniline, which is consistent with experiment and VEH predictions.

AB - Theoretical predictions for various neutral and charged forms of polyaniline are presented and discussed. The MNDO semiempirical method is used to predict geometrics, 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 very favorable results. The discussion emphasizes the electrochemistry of polyaniline in aqueous media and the structural evolution of the polymer during electrochemical oxidation and reduction. A model is proposed for the redox behavior of polyaniline, which is consistent with experiment and VEH predictions.

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DO - 10.1016/0379-6779(86)90014-7

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SN - 0379-6779

VL - 15

SP - 105

EP - 114

JO - Synthetic Metals

JF - Synthetic Metals

IS - 2-3

ER -

Polyaniline: A theoretical study

Abstract

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