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- W2089741522 abstract "Abstract Modelling of the metal ion/ligand complexation reaction between divalent metal cation (M2+) and bidentate ligand pyridine-2-azo-p-dimethylaniline (PADA) has been carried out in water and in glycerol. Using ZINDO/1 method, semi-empirical molecular orbital calculations were carried out on all the species involved. The results have been compared with the experimental data obtained previously in bulk and dispersed systems. Kinetic studies have shown that the rate and equilibrium constants of the reaction in bulk water and in dispersed water and/or glycerol is very dependent on the metal ion, with Zn2+>Ni2+, but not so in bulk glycerol. Theoretical calculations have been seen to be supportive of the experimental observations." @default.
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- W2089741522 date "2000-07-01" @default.
- W2089741522 modified "2023-09-27" @default.
- W2089741522 title "A computational study on metal ion/PADA complexation in water and in glycerol" @default.
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- W2089741522 doi "https://doi.org/10.1016/s0166-1280(99)00371-1" @default.
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