Polaron pair versus bipolaron on oligothiophene chains: A theoretical study of the singlet and triplet states

Victor M. Geskin; Jean Luc Brédas

doi:10.1002/cphc.200200446

Polaron pair versus bipolaron on oligothiophene chains: A theoretical study of the singlet and triplet states

Victor M. Geskin, Jean Luc Brédas^*

^*Corresponding author for this work

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

81 Scopus citations

Abstract

Double positive charges on an isolated conjugated chain: do they remain together forming a single bipolaron (2 +) entity (shown in picture) stabilized by strong geometry distortion even in the absence of a counterion or do they repel, yielding two separate polarons (+)? The balance is subtle. Our correlated ab initio and semiempirical calculations show that in oligothiophenes a polaron pair is preferred, for chains containing seven or eight rings and longer.

Original language	English (US)
Pages (from-to)	498-505
Number of pages	8
Journal	ChemPhysChem
Volume	4
Issue number	5
DOIs	https://doi.org/10.1002/cphc.200200446
State	Published - Apr 14 2003
Externally published	Yes

Keywords

Ab initio calculations
Conjugation
Oligothiophene
Polaron
Radical ions
Semiempirical calculations

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

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10.1002/cphc.200200446

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AB - Double positive charges on an isolated conjugated chain: do they remain together forming a single bipolaron (2 +) entity (shown in picture) stabilized by strong geometry distortion even in the absence of a counterion or do they repel, yielding two separate polarons (+)? The balance is subtle. Our correlated ab initio and semiempirical calculations show that in oligothiophenes a polaron pair is preferred, for chains containing seven or eight rings and longer.

KW - Ab initio calculations

KW - Conjugation

KW - Oligothiophene

KW - Polaron

KW - Radical ions

KW - Semiempirical calculations

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Polaron pair versus bipolaron on oligothiophene chains: A theoretical study of the singlet and triplet states

Abstract

Keywords

ASJC Scopus subject areas

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