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- W1996413534 abstract "Density functional theory was used to investigate the structure of a series of nitrosyl-ruthenium complexes trans-[Ru(NO)(NH3)4(L)]q+ (L=NH3, imidazole, pyridine, pyrazine, nicotinamide, H2O (q=3), and Cl− (q=2)), [Ru(NO)(CN)5]2− [Ru(NO)Cl5]2−. The ground state with the linear η1-NO coordination via the nitrogen atom and two metastable states with η1-ON oxygen-bonded nitrosyl group and with η2-NO sideways bonding were found for all complexes. It was shown that the relative energies of metastable states change with the variation of the complex’ composition. The relative energy of the metatsable state with the sideways-coordinated NO group is the most sensitive to the changes in the π and σ components of the Ru-Ltrans and Ru–NO bonds along the Ltrans–Ru–NO axis and is strongly influenced by the composition of the inner coordination sphere of the complex." @default.
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- W1996413534 date "2004-12-01" @default.
- W1996413534 modified "2023-09-27" @default.
- W1996413534 title "The influence of the ruthenium nitrosyl complexes’ composition on the relative energies of the metastable states" @default.
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- W1996413534 doi "https://doi.org/10.1016/j.theochem.2004.08.042" @default.
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