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

被引：28

作者：

Cozzolino, Anthony F. ^{[1
]}

Gruhn, Nadine E. ^{[2
]}

Lichtenberger, Dennis L. ^{[2
]}

Vargas-Baca, Ignacio ^{[1
]}

机构：

[1] McMaster Univ, Hamilton, ON L8S 4M1, Canada

[2] Univ Arizona, Tucson, AZ 85721 USA

来源：

INORGANIC CHEMISTRY | 2008年 / 47卷 / 14期

关键词：

D O I：

10.1021/ic800055c

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：6220 / 6226

页数：7

共 72 条

[1] Electron-transfer reorganization energies of isolated organic molecules [J].