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1995 | 87 | 6 | 939-951
Article title

Molecular Orbital Studies on Electronic Spectra of Some Substituted Anthraquinone Cation Radicals

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Content
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Languages of publication
EN
Abstracts
EN
Electronic transition energies of radical cations of some hydroxy-substi­tuted anthraquinones are calculated using an open-shell self-consistent field method with limited configuration interaction. The results are analyzed and a correlation diagram is given which provides useful information about the characteristic behaviour of the electronic transitions depending on the po­sitions of the hydroxyl substituents. Also, the first ionization potentials of substituted anthraquinones are calculated using an empirical relation con­necting ionization potentials with the lowest-energy non-Koopmans bands for their radical cations. Such information is particularly useful for systems like substituted anthraquinones for which uv photoelectron spectroscopic data are in scarce.
Keywords
EN
Year
Volume
87
Issue
6
Pages
939-951
Physical description
Dates
published
1995-06
received
1995-01-08
(unknown)
1995-03-08
References
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv87z605kz
Identifiers
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