Theoretical investigation of the p-doping of leucoemeraldine base: Formation of positive polarons

J. Libert; J. L. Brédas

doi:10.1016/0379-6779(93)90743-G

Theoretical investigation of the p-doping of leucoemeraldine base: Formation of positive polarons

J. Libert, J. L. Brédas

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

7 Scopus citations

Abstract

We have theoretically investigated the formation of positive polarons on leucoemeraldine base with an Hartree-Fock semiempirical AM1 approach. Our attention focussed on the geometrical and charge distribution aspects. We show that a positive polaron is centered on, and mainly affects only one phenyl ring of the polymer chain, modifying both lengths and torsion angles. Our results provide a refined description of the unit cell representation of emeraldine salt.

Original language	English (US)
Pages (from-to)	4314-4319
Number of pages	6
Journal	Synthetic Metals
Volume	57
Issue number	2-3
DOIs	https://doi.org/10.1016/0379-6779(93)90743-G
State	Published - Apr 19 1993
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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10.1016/0379-6779(93)90743-G

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title = "Theoretical investigation of the p-doping of leucoemeraldine base: Formation of positive polarons",

abstract = "We have theoretically investigated the formation of positive polarons on leucoemeraldine base with an Hartree-Fock semiempirical AM1 approach. Our attention focussed on the geometrical and charge distribution aspects. We show that a positive polaron is centered on, and mainly affects only one phenyl ring of the polymer chain, modifying both lengths and torsion angles. Our results provide a refined description of the unit cell representation of emeraldine salt.",

author = "J. Libert and Br{\'e}das, {J. L.}",

note = "Funding Information: One of us is supported by the lnstitut pour l'Encouragement de la Recherche Scientifique dans l'Industrie et l'Agriculture through a Ph.D. grant. We acknowledge a stimulating collaboration with Prof. A.J. Epstein and Prof. A.G. MacDiarmid, wich is supported by NATO Scientific Affairs Division (Collaborative Research Grant No. 242/089). The conjugated polymer work in Mons is also partly supported by SPPS {"}Programme d'Impulsion en Technologie de l'Information (Contrat 1T/SC/22){"}, FNRS, the Belgian Government {"}P61e d'Attraction lnteruniversitaire en Chimie Supramol6culaire et Catalyse{"}, and an IBM Academic Joint Study.",

year = "1993",

month = apr,

day = "19",

doi = "10.1016/0379-6779(93)90743-G",

language = "English (US)",

volume = "57",

pages = "4314--4319",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier BV",

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TY - JOUR

T1 - Theoretical investigation of the p-doping of leucoemeraldine base

T2 - Formation of positive polarons

AU - Libert, J.

AU - Brédas, J. L.

N1 - Funding Information: One of us is supported by the lnstitut pour l'Encouragement de la Recherche Scientifique dans l'Industrie et l'Agriculture through a Ph.D. grant. We acknowledge a stimulating collaboration with Prof. A.J. Epstein and Prof. A.G. MacDiarmid, wich is supported by NATO Scientific Affairs Division (Collaborative Research Grant No. 242/089). The conjugated polymer work in Mons is also partly supported by SPPS "Programme d'Impulsion en Technologie de l'Information (Contrat 1T/SC/22)", FNRS, the Belgian Government "P61e d'Attraction lnteruniversitaire en Chimie Supramol6culaire et Catalyse", and an IBM Academic Joint Study.

PY - 1993/4/19

Y1 - 1993/4/19

N2 - We have theoretically investigated the formation of positive polarons on leucoemeraldine base with an Hartree-Fock semiempirical AM1 approach. Our attention focussed on the geometrical and charge distribution aspects. We show that a positive polaron is centered on, and mainly affects only one phenyl ring of the polymer chain, modifying both lengths and torsion angles. Our results provide a refined description of the unit cell representation of emeraldine salt.

AB - We have theoretically investigated the formation of positive polarons on leucoemeraldine base with an Hartree-Fock semiempirical AM1 approach. Our attention focussed on the geometrical and charge distribution aspects. We show that a positive polaron is centered on, and mainly affects only one phenyl ring of the polymer chain, modifying both lengths and torsion angles. Our results provide a refined description of the unit cell representation of emeraldine salt.

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IS - 2-3

ER -

Theoretical investigation of the p-doping of leucoemeraldine base: Formation of positive polarons

Abstract

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