Exchange and magnetic dipole-dipole interactions in bi- and triradical complexes of Al(III), Ga(III), In(III), and Sn(IV) witho-semiquinones. PM3 calculation

Semiempirical (PM3 with CI) calculations of exchange interactions for the triradical complexes of Al(III), Ga(III), and In(III) and the biradical complex of Sn (IV) with o-semiquinones are carried out. The results are in agreement with both qualitative theoretical assumptions and experimental data....

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Bibliographic Details
Published in:Journal of structural chemistry 1997-11, Vol.38 (6), p.884-889
Main Authors: Perekhodtsev, G. D., Lebedev, Ya. S.
Format: Article
Language:English
Subjects:
Aluminum
Dipole interactions
Magnetic dipoles
Mathematical analysis
Qualitative analysis
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Summary:Semiempirical (PM3 with CI) calculations of exchange interactions for the triradical complexes of Al(III), Ga(III), and In(III) and the biradical complex of Sn (IV) with o-semiquinones are carried out. The results are in agreement with both qualitative theoretical assumptions and experimental data. The calculations indicate that the superexchange via the unoccupied porbitals of the central metal ion predominantly determines the multiplicity of the ground states of the complexes. Zero-field splitting constants D are calculated; they also agree well with experimental data.
ISSN:0022-4766
1573-8779
DOI:10.1007/BF02763805