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- W2133417261 abstract "The whole set of the nickel(II) complexes with no derivatized edta-type hexadentate ligands has been investigated from their structural and electronic properties. Two more complexes have been prepared in order to complete the whole set: trans(O5)-Mg[Ni(ed3ap)]·8H2O and trans(O5O6)-Ba[Ni(eda3p)]·4H2O complexes. trans(O5) geometry has been verified crystallographicaly and trans(O5O6) geometry of the second complex has been predicted by the DFT theory and spectral analysis. Mutual dependance has been established between: the number of the five-membered carboxylate rings, octahedral/tetrahedral deviation of metal-ligand/nitrogen-neighbour-atom angles, charge-transfer energies (CTE) calculated by the Morokuma’s energetic decomposition analysis and energy of the absorption bands and HOMO–LUMO gap." @default.
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- W2133417261 date "2009-08-01" @default.
- W2133417261 modified "2023-09-23" @default.
- W2133417261 title "Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis" @default.
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- W2133417261 doi "https://doi.org/10.1016/j.inoche.2009.05.029" @default.
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