Metastable States of Ruthenium Nitrosyl Complexes.Density Functional Quantum-Chemical Calculations

摘要

Geometry optimization for the ground state and metastable isomers of the nitrosyl complexes trans-[Ru(NO)(NH_3)_4(L)]~(3+) (L=imidazole,pyridine,pyrazine,nicotinamide),[Ru(NO)(CN)_5]~(2-),and[Ru(NO)Cl_5]~(2-) was performed in terms of the density functional theory (SVWN/LanL2DZ+6-31G).The energy gap between the stable structure and the isomer with linear coordination of NO via the oxygen atom is practically independent of the nature of ligand L in the series of ammonia complexes with the same charge,and the energy gap between the stable structure and the isomer with side eta~2 coordination of NO gets slightly smaller if ligand L possesses pi-acceptor properties.