Theoretical studies on polyaniline

D. S. Boudreaux; R. R. Chance; J. F. Wolf; L. W. Shacklette; J. L. Brédas; B. Thémans; J. M. André; R. Silbey

doi:10.1063/1.451779

Theoretical studies on polyaniline

D. S. Boudreaux^*, R. R. Chance, J. F. Wolf, L. W. Shacklette, J. L. Brédas, B. Thémans, J. M. André, R. Silbey

^*Corresponding author for this work

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

153 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 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.

Original language	English (US)
Pages (from-to)	4584-4590
Number of pages	7
Journal	The Journal of chemical physics
Volume	85
Issue number	8
DOIs	https://doi.org/10.1063/1.451779
State	Published - 1986
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.451779

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@article{1865818811f54914a4a687f75e7b5692,

title = "Theoretical studies on polyaniline",

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.",

author = "Boudreaux, {D. S.} and Chance, {R. R.} and Wolf, {J. F.} and Shacklette, {L. W.} and Br{\'e}das, {J. L.} and B. Th{\'e}mans and Andr{\'e}, {J. M.} and R. Silbey",

year = "1986",

doi = "10.1063/1.451779",

language = "English (US)",

volume = "85",

pages = "4584--4590",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "AIP Publishing",

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TY - JOUR

T1 - Theoretical studies on polyaniline

AU - Boudreaux, D. S.

AU - Chance, R. R.

AU - Wolf, J. F.

AU - Shacklette, L. W.

AU - Brédas, J. L.

AU - Thémans, B.

AU - André, J. M.

AU - Silbey, R.

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 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33646293994&partnerID=8YFLogxK

U2 - 10.1063/1.451779

DO - 10.1063/1.451779

M3 - Article

AN - SCOPUS:33646293994

SN - 0021-9606

VL - 85

SP - 4584

EP - 4590

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 8

ER -

Theoretical studies on polyaniline

Abstract

ASJC Scopus subject areas

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