Molecular Orbital Studies on Electronic Spectra of Some Substituted Anthraquinone Cation Radicals
M. Armed and Z.H. Khan
Department of Physics, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India
Received: January 8, 1995; revised version: March 8, 1995
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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.
DOI: 10.12693/APhysPolA.87.939
PACS numbers: 31.20.-d