Electronic structure and optical properties of electroluminescent spiro-type molecules

N. Johansson*, D. A. Dos Santos, S. Guo, J. Cornil, M. Fahlman, J. Salbeck, H. Schenk, H. Arwin, Jean-Luc Bredas, W. R. Salanek

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

70 Scopus citations

Abstract

The electronic structure and optical properties of the propeller-shaped spiro molecules, 2,2'-bis(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)-9,9'-spirobifluorene, and 2,2',7,7'-tetrakis (biphenyl-4-yl)-9,9-spirobifluorene, have been studied by photoelectron spectroscopy, Raman spectroscopy, and spectroscopic ellipsometry. The experimental spectra are analyzed with the help of results from quantum-chemical calculations. The excellent agreement between experiment and theory allows for a detailed characterization of the frontier electronic structure and lowest-energy optical transitions in these novel compounds. It follows that most of the electronic and optical properties of the these spiro-molecules can be deduced by consideration of a single branch; in this case a sexi-phenyl and PBD branch. In particular, although the branches in the spiro molecules are perpendicular to each other, there is considerable interaction at the spiro-center between the π-electron systems of the two branches, indicating, among other things, that chemistry involving either branch is dependent on the other branch.

Original languageEnglish (US)
Pages (from-to)2542-2549
Number of pages8
JournalJournal of Chemical Physics
Volume107
Issue number7
DOIs
StatePublished - Aug 15 1997

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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