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  1. 1 Acta Physica Polonica A

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  1. 1 1995

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  1. 1 Armed M.

  2. 1 Khan Z.

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

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Armed M., Khan Z.
Acta Physica Polonica A
|
1995
|
vol. 87
|
issue 6
939-951
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.
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