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- W1965748282 abstract "In this work we have studied, by molecular modeling using PM3tm quantum chemical calculations, the structural changes observed by NMR during the ligand exchange in solvolysis of the [Ru2(μ-O)(μ-O2CCH3)2(4-pic)6]2+ complex, where 4-pic means 4-picoline. To validate the calculation procedures, we have first carried out a molecular modeling study of four (μ-oxo)bis(μ-acetato)diruthenium(III) with monodentate ligands, whose X-ray crystallographic structures are reported in the literature. The comparison between calculated and X-ray bond lengths and angles for these compounds shows very good agreement between the data (a variation of less than 3%) and also gives a good overview of the structural changes induced by the ligand exchange reactions. However, inability to predict trans influences is a limitation of these semi-empirical calculations." @default.
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- W1965748282 date "2002-05-01" @default.
- W1965748282 modified "2023-09-27" @default.
- W1965748282 title "NMR and molecular modeling study of ligand exchange induced structural changes in diruthenium complexes" @default.
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- W1965748282 doi "https://doi.org/10.1016/s0022-2860(01)00922-x" @default.
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