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- Title
Metastable States of Ruthenium Nitrosyl Complexes. Density Functional Quantum-Chemical Calculations.
- Authors
Sizova, O. V.; Lyubimova, O. O.; Sizov, V. V.
- Abstract
Geometry optimization for the ground state and metastable isomers of the nitrosyl complexes trans-[Ru(NO)(NH3)4(L)]3+ (L = imidazole, pyridine, pyrazine, nicotinamide), [Ru(NO)(CN)5]2-, and [Ru(NO)Cl5]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 η2 coordination of NO gets slightly smaller if ligand L possesses π-acceptor properties.
- Subjects
RUTHENIUM; PLATINUM group; NITROSYL chloride; NITROGEN oxychlorides; IMIDAZOLES; PYRIDAZINES
- Publication
Russian Journal of General Chemistry, 2004, Vol 74, Issue 3, p317
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1023/B:RUGC.0000030383.74873.1f