Hole-vibronic coupling in oligothiophenes: Impact of backbone torsional flexibility on relaxation energies

Demetrio A. Da Silva Filho; Veaceslav Coropceanu; Denis Fichou; Nadine E. Gruhn; Tonja G. Bill; Johannes Gierschner; Jéróme Cornil; Jean Luc Brédas

doi:10.1098/rsta.2007.2025

Hole-vibronic coupling in oligothiophenes: Impact of backbone torsional flexibility on relaxation energies

Demetrio A. Da Silva Filho, Veaceslav Coropceanu, Denis Fichou, Nadine E. Gruhn, Tonja G. Bill, Johannes Gierschner, Jéróme Cornil, Jean Luc Brédas^*

^*Corresponding author for this work

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

65 Scopus citations

Abstract

Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

Original language	English (US)
Pages (from-to)	1435-1452
Number of pages	18
Journal	Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume	365
Issue number	1855
DOIs	https://doi.org/10.1098/rsta.2007.2025
State	Published - Jun 15 2007
Externally published	Yes

Keywords

Gas-phase ultraviolet photoelectron spectroscopy
Reorganization energy
Vibronic coupling

ASJC Scopus subject areas

General Mathematics
General Engineering
General Physics and Astronomy

Access to Document

10.1098/rsta.2007.2025

Cite this

Da Silva Filho, D. A., Coropceanu, V., Fichou, D., Gruhn, N. E., Bill, T. G., Gierschner, J., Cornil, J., & Brédas, J. L. (2007). Hole-vibronic coupling in oligothiophenes: Impact of backbone torsional flexibility on relaxation energies. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 365(1855), 1435-1452. https://doi.org/10.1098/rsta.2007.2025

@article{846abfa5eee144cabd46153fcb8b1abd,

title = "Hole-vibronic coupling in oligothiophenes: Impact of backbone torsional flexibility on relaxation energies",

abstract = "Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.",

keywords = "Gas-phase ultraviolet photoelectron spectroscopy, Reorganization energy, Vibronic coupling",

author = "{Da Silva Filho}, {Demetrio A.} and Veaceslav Coropceanu and Denis Fichou and Gruhn, {Nadine E.} and Bill, {Tonja G.} and Johannes Gierschner and J{\'e}r{\'o}me Cornil and Br{\'e}das, {Jean Luc}",

year = "2007",

month = jun,

day = "15",

doi = "10.1098/rsta.2007.2025",

language = "English (US)",

volume = "365",

pages = "1435--1452",

journal = "Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences",

issn = "1364-503X",

publisher = "Royal Society, The",

number = "1855",

}

Da Silva Filho, DA, Coropceanu, V, Fichou, D, Gruhn, NE, Bill, TG, Gierschner, J, Cornil, J & Brédas, JL 2007, 'Hole-vibronic coupling in oligothiophenes: Impact of backbone torsional flexibility on relaxation energies', Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 365, no. 1855, pp. 1435-1452. https://doi.org/10.1098/rsta.2007.2025

Hole-vibronic coupling in oligothiophenes: Impact of backbone torsional flexibility on relaxation energies. / Da Silva Filho, Demetrio A.; Coropceanu, Veaceslav; Fichou, Denis et al.
In: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 365, No. 1855, 15.06.2007, p. 1435-1452.

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

TY - JOUR

T1 - Hole-vibronic coupling in oligothiophenes

T2 - Impact of backbone torsional flexibility on relaxation energies

AU - Da Silva Filho, Demetrio A.

AU - Coropceanu, Veaceslav

AU - Fichou, Denis

AU - Gruhn, Nadine E.

AU - Bill, Tonja G.

AU - Gierschner, Johannes

AU - Cornil, Jéróme

AU - Brédas, Jean Luc

PY - 2007/6/15

Y1 - 2007/6/15

N2 - Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

AB - Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

KW - Gas-phase ultraviolet photoelectron spectroscopy

KW - Reorganization energy

KW - Vibronic coupling

UR - http://www.scopus.com/inward/record.url?scp=34249282038&partnerID=8YFLogxK

U2 - 10.1098/rsta.2007.2025

DO - 10.1098/rsta.2007.2025

M3 - Article

C2 - 17428767

AN - SCOPUS:34249282038

SN - 1364-503X

VL - 365

SP - 1435

EP - 1452

JO - Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

JF - Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

IS - 1855

ER -

Hole-vibronic coupling in oligothiophenes: Impact of backbone torsional flexibility on relaxation energies

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this