Quantum chemical study of the bond orders in the ruthenium,diruthenium and dirhodium nitrosyl complexes |
| |
Authors: | Olga V Sizova Alexander Yu SokolovLeonid V Skripnikov Victor I Baranovski |
| |
Institution: | Department of Chemistry, St. Petersburg State University, Universitetskii pr., 26, 198504 St. Petersburg, Russia |
| |
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. |
| |
Keywords: | Nitrosyl complexes Ruthenium Paddlewheel complexes Bond orders DFT calculations |
本文献已被 ScienceDirect 等数据库收录! |
|