EDOT-type materials: Planar but not rigid

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

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

31 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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    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