Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory
Тип публикации: Journal Article
Дата публикации: 2008-07-01
scimago Q1
wos Q1
БС1
SJR: 0.928
CiteScore: 7.6
Impact factor: 4.7
ISSN: 00201669, 1520510X
PubMed ID:
18570410
Inorganic Chemistry
Physical and Theoretical Chemistry
Краткое описание
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.
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Cozzolino A. F. et al. Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory // Inorganic Chemistry. 2008. Vol. 47. No. 14. pp. 6220-6226.
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Cozzolino A. F., Gruhn N. E., Lichtenberger D. L., Vargas-Baca I. Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory // Inorganic Chemistry. 2008. Vol. 47. No. 14. pp. 6220-6226.
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TY - JOUR
DO - 10.1021/ic800055c
UR - https://doi.org/10.1021/ic800055c
TI - Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory
T2 - Inorganic Chemistry
AU - Cozzolino, Anthony F.
AU - Gruhn, Nadine E
AU - Lichtenberger, D. L.
AU - Vargas-Baca, Ignacio
PY - 2008
DA - 2008/07/01
PB - American Chemical Society (ACS)
SP - 6220-6226
IS - 14
VL - 47
PMID - 18570410
SN - 0020-1669
SN - 1520-510X
ER -
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BibTex (до 50 авторов)
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@article{2008_Cozzolino,
author = {Anthony F. Cozzolino and Nadine E Gruhn and D. L. Lichtenberger and Ignacio Vargas-Baca},
title = {Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory},
journal = {Inorganic Chemistry},
year = {2008},
volume = {47},
publisher = {American Chemical Society (ACS)},
month = {jul},
url = {https://doi.org/10.1021/ic800055c},
number = {14},
pages = {6220--6226},
doi = {10.1021/ic800055c}
}
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MLA
Скопировать
Cozzolino, Anthony F., et al. “Valence Electronic Structure of Benzo-2,1,3-chalcogenadiazoles Studied by Photoelectron Spectroscopy and Density Functional Theory.” Inorganic Chemistry, vol. 47, no. 14, Jul. 2008, pp. 6220-6226. https://doi.org/10.1021/ic800055c.