Chemistry of binuclear bridged platinum metal complexes: VII. Quantum-chemical simulation of "Molecular assembling": Series [Ru(CN)(2)(py)(4)], [Cl(py)(4)Ru-NC-Ru(py)(4)CN](+), [Cl(py)(4)Ru-NC-Ru(py)(4)-CN-Ru(py)(4)Cl](2+)

Citation
Ov. Sizova et al., Chemistry of binuclear bridged platinum metal complexes: VII. Quantum-chemical simulation of "Molecular assembling": Series [Ru(CN)(2)(py)(4)], [Cl(py)(4)Ru-NC-Ru(py)(4)CN](+), [Cl(py)(4)Ru-NC-Ru(py)(4)-CN-Ru(py)(4)Cl](2+), RUSS J G CH, 70(6), 2000, pp. 823-827
Citations number
17
Categorie Soggetti
Chemistry
Journal title
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
ISSN journal
10703632 → ACNP
Volume
70
Issue
6
Year of publication
2000
Pages
823 - 827
Database
ISI
SICI code
1070-3632(200006)70:6<823:COBBPM>2.0.ZU;2-7
Abstract
CINDO+CI semiempirical calculations of the electronic spectra of the comple xes [Ru(CN)(2)(py)(4)], [Cl(py)(4)Ru-NC-Ru(py)(4)CN](+), and [Cl(py)(4)Ru-N C-Ru(py)(4)-CN-Ru(py)(4)Cl](2+) showed that the mononuclear fragments prese rve their features in the polynuclear complexes. The spectra of all the thr ee complexes are similar, which is due to the absence of intense interfragm ent excitations; the band splitting due to nonequivalence of the metal cent ers is insignificant. The preservation of the local electronic structure of the Ru-II(py)(4). (CN)(2) groups in the ground and electronically excited states makes them promising fragments of "molecular wires" in long-distance transfer of electron density and energy.