On the optical properties of fluoranthenopyracylene ladder type molecule series

Katarína Matuszná, Vladimír Lukeš, Peter Rapta, Lothar Dunsch, Adelia Justina Aguiar Aquino, Hans Lischka

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

This work reports on theoretical and spectroscopic study of recently prepared thermally and chemically stable ladder type molecules with extended π-conjugation consisting of fluoranthenopyracylene units. Density functional theory (DFT) and time-dependent DFT calculations were performed for the electronic ground and lowest excited states to obtain optimal geometries. Our calculations indicate both a planar structure of the central ladder part and a negligible influence of lateral phenylene rings. Geometrical changes upon the electronic excitations are indicated in the center of the molecular skeleton. Experimental absorption spectra of the investigated series measured in ortho dichlorobenzene consist of several bands, with well-distinguished vibronic structure. Effective conjugation length for excitation and fluorescence energy was estimated to be 10 and 9 repeating units, respectively.

Original languageEnglish
Pages (from-to)214-221
Number of pages8
JournalSynthetic Metals
Volume157
Issue number4-5
DOIs
StatePublished - Mar 2007

Keywords

  • Fluorescence
  • Optical spectra
  • Polymer limit
  • TDDFT
  • Vibronic structure

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