Exchange interactions in biradical complexes of metals (II) witho-semiquinones. PM3 calculation

The energies of singlet-triplet splittings in different configurations of biradical complexes of bivalent metals Mg, Zn, Cd, and Hg with o-semiquinones are calculated semiempirically (by the PM3 method taking into account the configuration interaction). The calculated values are consistent with the...

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Bibliographic Details
Published inJournal of structural chemistry Vol. 38; no. 1; pp. 41 - 46
Main Authors Perekhodtsev, G. D., Lebedev, Ya. S.
Format Journal Article
LanguageEnglish
Published New York Springer Nature B.V 01.01.1997
Subjects
Configuration interaction
Magnesium
Mathematical analysis
Zinc
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Summary:The energies of singlet-triplet splittings in different configurations of biradical complexes of bivalent metals Mg, Zn, Cd, and Hg with o-semiquinones are calculated semiempirically (by the PM3 method taking into account the configuration interaction). The calculated values are consistent with the qualitative theoretical predictions. The calculations suggest that the multiplicities of the ground states of the above complexes are determined mainly by the superexchange through the unoccupied p-orbitals of the central metal ion.
ISSN:0022-4766
1573-8779
DOI:10.1007/BF02768805