EDOT-type materials: Planar but not rigid

B.M. Medina, D. Wasserberg, S.C.J. Meskers, E. Mena-Osteritz, P. Bäuerle, J. Gierschner

Research output: Contribution to journalArticleAcademicpeer-review

35 Citations (Scopus)

Abstract

The geometrical, electronic and optical properties of a,a- quater(3,4-ethylenedioxythiophene) (4EDOT) and a,a-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. © 2008 American Chemical Society.
Original languageEnglish
Pages (from-to)13282-13286
JournalJournal of Physical Chemistry A
Volume112
Issue number51
DOIs
Publication statusPublished - 2008

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