Journal article
Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory
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 …
Authors
Cozzolino AF; Gruhn NE; Lichtenberger DL; Vargas-Baca I
Journal
Inorganic Chemistry, Vol. 47, No. 14, pp. 6220–6226
Publisher
American Chemical Society (ACS)
Publication Date
July 1, 2008
DOI
10.1021/ic800055c
ISSN
0020-1669