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Keld L. Bak

Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  • P.O. Astrand
  • ,
  • P. Sommer-Larsen
  • ,
  • S Hvilsted
  • ,
  • P.S. Ramanujam
  • ,
  • Keld L. Bak
  • Stephan P. A. Sauer

The two lowest singlet excitation energies of 18 azo dyes have been studied by ab initio quantum-chemical methods within the second-order polarization propagator approximation (SOPPA). Various combinations of five-membered rings (furan, thiophene, pyrrole, oxazole, thiazole, and imidazole) have been investigated as diazo components for a potential use in optical das storage materials. It is found that the diazo compounds with two heterocyclic five-membered rings have pi --> pi* excitation energies corresponding to laser wavelengths in the region 450-500 nm whereas one five-membered ring and a phenyl group as diazo components results in wavelengths in the region 400-335 nm. (C) 2000 Published by Elsevier Science B.V.

Original languageEnglish
JournalChemical Physics Letters
Volume325
Issue1-3
Pages (from-to)115-119
Number of pages5
ISSN0009-2614
Publication statusPublished - 21 Jul 2000

    Research areas

  • MOLECULAR WAVE-FUNCTIONS, COUPLED-CLUSTER SINGLES, ANO BASIS-SETS, ABSORPTION-SPECTRA, ROW ATOMS, AZO DYES, APPROXIMATION, POLYMERS, IMPLEMENTATION, MODEL

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