Valence electronic structure of benzo-2,1,3-chalcogenadiazoles studied by photoelectron spectroscopy and density functional theory

Anthony F. Cozzolino, Nadine E. Gruhn, Dennis L. Lichtenberger, Ignacio Vargas-Baca

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

The He I photoelectron spectra of benzo-2,1,3-thia-, selena-, and telluradiazole were measured, and the observed ionization bands were assigned by comparison with the results of DFT calculations. Whereas the B3LYP exchange-correlation functional provided orbital energies that permitted a preliminary assignment by application of Koopman's theorem, a more-accurate interpretation was established by calculation of the vertical ionization energies with the PW91 functional and analysis of the correlation of energy levels along the homologous series. This strategy clarified earlier disagreements in the assignment of the spectrum of benzo-2,1,3-thiadiazole.

Original languageEnglish (US)
Pages (from-to)6220-6226
Number of pages7
JournalInorganic Chemistry
Volume47
Issue number14
DOIs
StatePublished - Jul 21 2008

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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