Electronic structure and spectra of binuclear bridged nitrosyl ruthenium complexes |
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| Authors: | O. V. Sizova N. V. Ivanova O. O. Lyubimova V. V. Sizov |
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| Affiliation: | (1) St. Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg, 199164, Russia |
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| Abstract: | The B3LYP method in the LanL2DZ basis set was used to carry out geometry optimization for the binuclear bridged complexes [RuCl4(NO)(μ-Pyz)Ru(P)(CO)]?, [Ru(Bipy)2(NO)(μ-Pyz)Ru(NH3)5]5+, and [(NC)Ru(Py)4(μ-CN)Ru(Py)4NO]3+ (Pyz is pyrazine). The electronic spectra of the complexes were calculated by the TDDFT and CINDO-CI methods with allowance for solvation effects. The ground-state electronic configurations of the two ruthenium atoms in these compounds were shown to be different. Among the lower excited states of all complexes, states with essentially weakened Ru-NO bonds were found. The strong absorption in the visible region of the spectrum of [Ru(Py)4NO-CN-Ru(Py)4CN]3+ is due to the interfragment electron transfer RuII → {RuNO} accompanied by weakening of the bond between nitrogen oxide and the complex. |
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