Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory

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• 作者：Anthony F. Cozzolino ; Nadine E. Gruhn ; Dennis L. Lichtenberger ; Ignacio Vargas-Baca
• 刊名：Inorganic Chemistry
• 出版年：2008
• 出版时间：July 21, 2008
• 年：2008
• 卷：47
• 期：14
• 页码：6220 - 6226
• 全文大小：428K
• 年卷期：v.47,no.14(July 21, 2008)
• ISSN：1520-510X

文摘

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.