Chemistry of Binuclear Bridged Platinum Metal Complexes: VII.~1Quantum-Chemical Simulation of 'Molecular Assembling': Series [Ru(CN)_2(py)_4], [Cl(py)_4Ru-NC-Ru(py)_4CN]~+, [Cl(py)_4Ru-NC-Ru(py)_4-CN-Ru(py)_4Cl]~(2+)

摘要

CINDO+CI semiempirical calculations of the electronic spectra of the complexes [Ru(CN)_2(py)_4], [Cl(py)_4Ru-NC-Ru(py)_4CN]~+, and [Cl(py)-4Ru-NC-Ru(py)-4-CN-Ru(py)_4Cl]~(2+) showed that the mononuclear fragments preserve their features in the polynuclear complexes. The spectra of all the three complexes are similar, which is due to the absence of intense interfragment excitations; the band splitting due to nonequivalence of the metal centers 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.