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

24 Citations (Scopus)

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

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Photoelectron spectroscopy
Electronic structure
Density functional theory
photoelectron spectroscopy
Thiadiazoles
density functional theory
electronic structure
valence
ionization
Ionization potential
Photoelectrons
Discrete Fourier transforms
Electron energy levels
Ionization
photoelectrons
theorems
energy levels
orbitals
energy

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Valence electronic structure of benzo-2,1,3-chalcogenadiazoles studied by photoelectron spectroscopy and density functional theory. / Cozzolino, Anthony F.; Gruhn, Nadine E.; Lichtenberger, Dennis L; Vargas-Baca, Ignacio.

In: Inorganic Chemistry, Vol. 47, No. 14, 21.07.2008, p. 6220-6226.

Research output: Contribution to journalArticle

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