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- Title
Quantum-Chemical Calculations of Ruthenium Nitrosyl Complexes with Tetradentate Macrocyclic Ligands.
- Authors
Sizova, O. V.; Lyubimova, O. O.
- Abstract
The geometric structure of the ground state and of metastable isomers of nitrosyl complexes trans-[Ru(P)(NO)(Cl)] (P = porphinate dianion) and trans-[Ru(NO)(salen)(X)]q [salen = N,N'-ethylenebis(salicylideniminate) dianion; X = Cl- (q = 0), H2O (q = +1)] was optimized within the framework of the density functional method (SVWN/LanL2DZ+6-31G). The local minima corresponding to metastable isomers with a linear NO coordination through the oxygen atom and with a side η2 NO coordination were found on the potential energy surfaces of these compounds. The second metastable states of all the three complexes have a lower energy. The difference in energies between the stable and metastable isomers is the least in the case of the complex trans-[Ru(NO)(salen)(Cl)].
- Subjects
MATHEMATICAL transformations; MATHEMATICAL complexes; COORDINATES; DENSITY functionals; POTENTIAL energy surfaces; QUANTUM chemistry
- Publication
Russian Journal of General Chemistry, 2004, Vol 74, Issue 7, p996
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1023/B:RUGC.0000045854.92519.19