Quantum chemical study of the bond orders in the ruthenium,diruthenium and dirhodium nitrosyl complexes |
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| Authors: | Olga V. Sizova Alexander Yu. SokolovLeonid V. Skripnikov Victor I. Baranovski |
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| Affiliation: | Department of Chemistry, St. Petersburg State University, Universitetskii pr., 26, 198504 St. Petersburg, Russia |
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| Abstract: | Density functional calculations with the B3LYP functional were carried out for the [Ru(NO)Cl5]2−, [Ru(NO)(NH3)5]3+, [Ru(NO)(CN)5]2−, [Ru(NO)(CN)5]3−, [Ru(NO)(hedta)]q (hedta = N-(hydroxyethyl)ethylenediaminetriacetate triple-charged anion; q = 0, −1, −2), Rh2(O2CR)4, Rh2(O2CR)4(NO)2, Ru2(O2CR)4, Ru2(O2CR)4(NO)2, Ru2(dpf)4, and Ru2(dpf)4(NO)2 (dpf = N,N′-diphenylformamidinate ion; R = H, CH3, CF3) complexes. The electronic structure was analyzed in terms of Mayer and Wiberg bond order indices. The technique of bond order indices decomposition into σ-, π-, and δ-contributions was proposed. |
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| Keywords: | Nitrosyl complexes Ruthenium Paddlewheel complexes Bond orders DFT calculations |
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