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Theoretical Investigation Of The Nature Of The Ground State In The Low-bandgap Conjugated Polymer, Poly(3,4-ethylenedioxythiophene)

A. Dkhissi, F. Louwet, L. Groenendaal, D. Beljonne, R. Lazzaroni, J. Brédas
Published 2002 · Chemistry

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Abstract Quantum-chemical calculations are performed to study the geometric and electronic structures of poly(3,4-ethylenedioxythiophene)—PEDOT. The relative stability of the two possible structures for PEDOT (aromatic-like and quinoid-like) has been evaluated on oligomers of increasing size. The results obtained on PEDOT are compared to those collected on polythiophene and polyisothianaphthene, i.e., two parent conjugated polymers that are known to possess an aromatic and quinoid ground state, respectively. The vibrational spectra of both forms of PEDOT have also been calculated and compared with recent experimental data. The calculations indicate that the ground state of neutral PEDOT is aromatic-like.
This paper references
10.1021/MA00052A043
Low-bandgap conjugated polymers. A joint experimental and theoretical study of the structure of polyisothianaphthene
I. Hoogmartens (1992)
10.1016/0009-2614(88)85241-2
On extracting the bulk properties from results of small cluster calculations
J. Cioslowski (1988)
10.1021/JP003440L
A Joint Experimental and Theoretical Study of the Infrared Spectra of 2-Methyl-4-nitroaniline Crystals Oriented on Nanostructured Poly(Tetrafluoroethylene) Substrates
R. Vallée (2001)
10.1016/0025-5416(78)90206-9
Acoustic emission monitoring of fatigue crack growth
T. C. Lindley (1978)
10.1021/J100173A024
Energetics and geometry of conducting polymers from oligomers
A. Karpfen (1991)
10.1016/S0379-6779(99)00271-4
Electrochemical oxidation of poly(3,4-ethylenedioxythiophene) — “in situ” conductivity and spectroscopic investigations
M. Łapkowski (2000)
10.1002/(SICI)1521-4095(200004)12:7<481::AID-ADMA481>3.0.CO;2-C
Poly(3,4‐ethylenedioxythiophene) and Its Derivatives: Past, Present, and Future
L. Groenendaal (2000)
Handbook of conducting polymers
T. Skotheim (1986)
10.1021/J100375A074
Extraction of polymer properties from oligomer calculations
C. Cui (1990)
10.1063/1.471674
Efficient π electrons delocalization in α,α′‐dimethyl end‐capped oligothiophenes: A vibrational spectroscopic study
V. Hernández (1996)
10.1016/S0927-796X(00)00029-2
Developments in the chemistry and band gap engineering of donor-acceptor substituted conjugated polymers
H. V. Mullekom (2001)
10.1021/J100015A051
Electronic Structure of Phenylene Vinylene Oligomers: Influence of Donor/Acceptor Substitutions
J. Cornil (1995)
10.1063/1.464913
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke (1993)
10.1002/(SICI)1521-3773(19980302)37:4<402::AID-ANIE402>3.0.CO;2-9
Electroluminescent Conjugated Polymers-Seeing Polymers in a New Light.
A. Kraft (1998)
10.1016/S0022-2860(99)00442-1
Vibrational signatures of electrochemical p- and n-doping of poly(3,4-ethylenedioxythiophene) films: an in situ attenuated total reflection Fourier transform infrared (ATR-FTIR) study☆
C. Kvarnström (2000)
10.1016/S0013-4686(98)00405-8
In situ spectroelectrochemical characterization of poly(3,4-ethylenedioxythiophene)
C. Kvarnström (1999)
10.1063/1.448868
Relationship between band gap and bond length alternation in organic conjugated polymers
J. Brédas (1985)
10.1016/S0022-2860(00)00733-X
Matrix-isolation FT-IR study and theoretical calculations of the vibrational, tautomeric and H-bonding properties of hypoxanthine
R. Ramaekers (2001)
10.1021/JP9938056
Density Functional Theory Study of the Hydrogen-Bonded Pyridine−H2O Complex: A Comparison with RHF and MP2 Methods and with Experimental Data
A. Dkhissi (2000)
10.1021/MA00210A019
The interplay between geometric and electronic structures in polyisothianaphthene, polyisonaphthothiophene, polythieno(3,4-b)pyrazine, and polythieno(3,4-b)quinoxaline
K. Nayak (1990)
10.1103/PHYSREVB.37.785
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
Lee (1988)



This paper is referenced by
10.1016/J.SYNTHMET.2004.12.012
Structural and electronic properties of 3,4-ethylenedioxythiophene, 3,4-ethylenedisulfanylfurane and thiophene oligomers: A theoretical investigation
C. Alemán (2005)
10.1016/J.CPLETT.2004.01.095
A density functional theory study of n-doped 3,4-ethylenedioxythiophene oligomers
C. Alemán (2004)
10.15407/SURFACE.2019.11.270
Солнечные элементы на основе органических и органо-неорганических материалов
V. Lobanov (2019)
10.1002/jcc.20687
Computational tool to model the packing of polycyclic chains: Structural analysis of amorphous polythiophene
D. Curcó (2007)
10.1016/J.CHEMPHYS.2011.05.003
The electronic structure and reflectivity of PEDOT:PSS from density functional theory
A. Lenz (2011)
10.1039/C4RA03423F
Electrochemical synthesis of poly(3,4-ethylenedioxythiophene) in aqueous dispersion of high porosity reduced graphene oxide
T. Lindfors (2014)
10.1007/S00214-007-0384-5
Modeling of the solid-state packing of charged chains (PEDOT) in the presence of the counterions (TSA) and the solvent (DEG)
A. Dkhissi (2008)
10.1039/B306630D
Low bandgap polymers for photon harvesting in bulk heterojunction solar cells
C. Winder (2004)
10.1081/MA-200035426
Polymer Optoelectronic Devices with High‐Conductivity Poly(3,4‐Ethylenedioxythiophene) Anodes
J. Ouyang (2004)
10.1002/AOC.4962
Exploring the electro‐optical properties of conjugated polymers based on oligo‐selenophene and oligo(3,4‐ethylenedioxyselenophene)
Z. Mahdavifar (2019)
10.1016/J.SYNTHMET.2008.04.028
Easy fabrication and excellent electrical conductivity of graphite oxide/poly(3,4-ethylenedioxythiophene) nanocomposites
Y. Han (2008)
10.1002/POLA.23056
Electronic structure and optical properties of poly[3-(4-octylphenoxy) thiophene]: experimental and theoretical studies
F. Ouhib (2008)
10.1002/APP.34395
Density functional theory [B3LYP/6‐311G(d,p)] study of a new copolymer based on carbazole and (3,4‐Ethylenedioxythiophene) in their aromatic and polaronic states
Z. E. Malki (2011)
10.1002/EJOC.200601114
How to Build Fully π-Conjugated Architectures with Thienylene and Phenylene Fragments
S. Lois (2007)
From absorption spectra to charge transfer in PEDOT nanoaggregates with machine learning
Loic M. Roch (2019)
10.1021/acsenergylett.6b00443
Optical Spectra of p-Doped PEDOT Nanoaggregates Provide Insight into the Material Disorder
D. Gelbwaser-Klimovsky (2016)
10.1007/S10008-008-0522-6
Effect of the electropolymerisation conditions on the electrochemical, morphological and structural properties of PEDOTh films
A. I. Melato (2009)
10.1002/chem.200900971
Oligo- and polyselenophenes: a theoretical study.
S. S. Zade (2009)
10.1016/J.CRCI.2013.07.006
Molecular structure and electronic properties of a series of oligoalkylthiophenes: A theoretical investigation
H. Nikoofard (2013)
10.1002/ADFM.200400016
High-Conductivity Poly(3,4-ethylenedioxythiophene):Poly(styrene sulfonate) Film and Its Application in Polymer Optoelectronic Devices†
J. Ouyang (2005)
10.1039/c2cp40170c
Theoretical and experimental study of low band gap polymers for organic solar cells.
A. Dkhissi (2012)
10.1039/C4RA16451B
Doping effects on the thermoelectric properties of pristine poly(3,4-ethylenedioxythiophene)
Biao Zhang (2015)
10.1016/S0379-6779(03)00199-1
Flexible and transparent organic film speaker by using highly conducting PEDOT/PSS as electrode
C. S. Lee (2003)
10.1016/J.CRCI.2013.11.001
Theoretical investigation of structures and electronic states of a series of phenyl-capped oligothiophenes
H. Nikoofard (2014)
10.1016/J.TSF.2012.12.050
Formation of polystyrene sulfonic acid surface structures on poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) thin films and the enhancement of its conductivity by using sulfuric acid
Isidro Cruz-Cruz (2013)
10.1117/1.JPE.2.021201
Theoretical design for carrier-transporting molecules in view of vibronic couplings
T. Sato (2012)
10.1007/s00214-015-1663-1
Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids
A. Chaalane (2015)
10.1039/C2JM14909E
Synthesis, electropolymerization and characterization of a cross-linked PEDOT derivative
J. Arias-Pardilla (2012)
10.1002/chem.201300257
α-Oligofurans: a computational study.
S. Sharma (2013)
10.1186/s11671-017-1878-2
Self-Consistent Charge Density Functional Tight-Binding Study of Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Ammonia Gas Sensor
A. Marutaphan (2017)
10.1016/J.FUEL.2018.12.046
Pyrolytic behavior of coal-related model compounds connected with C–C bridged linkages by in-situ pyrolysis vacuum ultraviolet photoionization mass spectrometry
Yang Zhou (2019)
10.1007/S10008-003-0478-5
Investigation of charge carriers in poly(3,4-butylenedioxythiophene) (PBuDOT) by means of ESR spectroelectrochemistry
A. Zykwinska (2004)
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