THE ELECTRONIC-STRUCTURE AND SPECTRA OF DINUCLEAR RU(II) AND RU(III) COMPLEXES [(NH3)(5)RU-(4,4'-BIPY)-RU(NH3)(5)](Q) (Q=+4, +6)

Authors
SIZOVA OV BARANOVSKII VI IVANOVA NV PANIN AI
Citation
Ov. Sizova et al., THE ELECTRONIC-STRUCTURE AND SPECTRA OF DINUCLEAR RU(II) AND RU(III) COMPLEXES [(NH3)(5)RU-(4,4'-BIPY)-RU(NH3)(5)](Q) (Q=+4, +6), Russian journal of coordination chemistry, 23(3), 1997, pp. 197-204
Citations number
15
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Russian journal of coordination chemistry → ACNP
ISSN journal
10703284
Volume
23
Issue
3
Year of publication
1997
Pages
197 - 204
Database
ISI
SICI code
1070-3284(1997)23:3<197:TEASOD>2.0.ZU;2-I
Abstract
The electronic structure of the ground and excited states of dinuclear complexes {[Ru(NH3)(5)](2)(4,4'-Bipy)}(q) (q = +4, +6) is calculated at the semiempirical INDO-CI level of theory. The electronic spectra o f these complexes are assigned. CI calculations are also carried out w ith a basis set constituted of the orbitals localized on the fragments of the dinuclear complex. The roles of the excitations localized on t he mononuclear fragments and the delocalized charge-transfer L --> M e xcitations are analyzed for the Ru(III,III) complex.