EXCHANGE INTERACTIONS IN BIRADICAL COMPLEXES OF METALS(II) WITH O-SEMIQUINONES - PM3 CALCULATION

Citation
Gd. Perekhodtsev et Ys. Lebedev, EXCHANGE INTERACTIONS IN BIRADICAL COMPLEXES OF METALS(II) WITH O-SEMIQUINONES - PM3 CALCULATION, Journal of structural chemistry, 38(1), 1997, pp. 41-46
Citations number
26
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
ISSN journal
00224766
Volume
38
Issue
1
Year of publication
1997
Pages
41 - 46
Database
ISI
SICI code
0022-4766(1997)38:1<41:EIIBCO>2.0.ZU;2-A
Abstract
The energies of singlet-triplet splittings in different configurations of biradical complexes of bivalent metals Mg, Zn, Cd, and Hg with o-s emiquinones are calculated semiempirically (by the PM3 method taking i nto account the configuration interaction). The calculated values are consistent with the qualitative theoretical predictions. The calculati ons suggest that the multiplicities of the ground states of the above complexes are determined mainly by the superexchange through the unocc upied p-orbitals of the central metal ion.