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+)
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
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.