EDOT-type materials: Planar but not rigid

Begoña Milián Medina, Dorothee Wasserberg, Stefan C.J. Meskers, Elena Mena-Osteritz, Peter Bäuerle, Johannes Gierschner

Research output: Contribution to journalArticleAcademicpeer-review

30 Citations (Scopus)

Abstract

The geometrical, electronic and optical properties of α,α- quater(3,4-ethylenedioxythiophene) (4EDOT) and α,α-quater(thiophene) (4T) are studied by quantum-chemical calculations; the computed vibronic spectra at low and room temperature (RT) are compared to experiment. Our results suggest that the better resolved RT absorption spectrum of 4EDOT in comparison with 4T is not due to the molecule's rigid nature as commonly assumed but due to very similar out-of-plane modes in the electronic ground and first excited states of 4EDOT, with low frequencies indicative of its rather soft nature.

Original languageEnglish
Pages (from-to)13282-13286
Number of pages5
JournalJournal of physical chemistry A
Volume112
Issue number51
DOIs
Publication statusPublished - 25 Dec 2008
Externally publishedYes

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room temperature
thiophenes
electronics
Thiophenes
low frequencies
absorption spectra
Excited states
optical properties
Electronic properties
Absorption spectra
Optical properties
excitation
molecules
Temperature
Molecules
3,4-ethylenedioxythiophene
Experiments

Cite this

Medina, B. M., Wasserberg, D., Meskers, S. C. J., Mena-Osteritz, E., Bäuerle, P., & Gierschner, J. (2008). EDOT-type materials: Planar but not rigid. Journal of physical chemistry A, 112(51), 13282-13286. https://doi.org/10.1021/jp809632z
Medina, Begoña Milián ; Wasserberg, Dorothee ; Meskers, Stefan C.J. ; Mena-Osteritz, Elena ; Bäuerle, Peter ; Gierschner, Johannes. / EDOT-type materials : Planar but not rigid. In: Journal of physical chemistry A. 2008 ; Vol. 112, No. 51. pp. 13282-13286.
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Medina, BM, Wasserberg, D, Meskers, SCJ, Mena-Osteritz, E, Bäuerle, P & Gierschner, J 2008, 'EDOT-type materials: Planar but not rigid' Journal of physical chemistry A, vol. 112, no. 51, pp. 13282-13286. https://doi.org/10.1021/jp809632z

EDOT-type materials : Planar but not rigid. / Medina, Begoña Milián; Wasserberg, Dorothee; Meskers, Stefan C.J.; Mena-Osteritz, Elena; Bäuerle, Peter; Gierschner, Johannes.

In: Journal of physical chemistry A, Vol. 112, No. 51, 25.12.2008, p. 13282-13286.

Research output: Contribution to journalArticleAcademicpeer-review

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T1 - EDOT-type materials

T2 - Planar but not rigid

AU - Medina, Begoña Milián

AU - Wasserberg, Dorothee

AU - Meskers, Stefan C.J.

AU - Mena-Osteritz, Elena

AU - Bäuerle, Peter

AU - Gierschner, Johannes

PY - 2008/12/25

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N2 - The geometrical, electronic and optical properties of α,α- quater(3,4-ethylenedioxythiophene) (4EDOT) and α,α-quater(thiophene) (4T) are studied by quantum-chemical calculations; the computed vibronic spectra at low and room temperature (RT) are compared to experiment. Our results suggest that the better resolved RT absorption spectrum of 4EDOT in comparison with 4T is not due to the molecule's rigid nature as commonly assumed but due to very similar out-of-plane modes in the electronic ground and first excited states of 4EDOT, with low frequencies indicative of its rather soft nature.

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Medina BM, Wasserberg D, Meskers SCJ, Mena-Osteritz E, Bäuerle P, Gierschner J. EDOT-type materials: Planar but not rigid. Journal of physical chemistry A. 2008 Dec 25;112(51):13282-13286. https://doi.org/10.1021/jp809632z