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The Copper (II) and Zinc (II) affinities for clioquinol and N,N’-bis[(5b-Dglucopyranosyloxy- 2-hydroxy)benzyl]-N,N’-dimethyl-ethane-1,2-diamine ligands, recently proposed as good chelators in the therapy of Alzheimer’s disease, have been studied theoretically by employing density functional theory. Results show that both ligands have a higher affinity for the copper dication and indicate that the copper complex assumes a near planar coordination geometry while the zinc prefers tetrahedral topologies. Furthermore, from the computed OAH bond dissociation energies of the isolated ligands, it is clear that both ligands can act as good free radical scavengers being their bond dissociation energies and ionization potentials close to that of tocopherol, which is chosen as reference compound.

The Copper (II) and Zinc (II) affinities for clioquinol and N,N’-bis[(5b-Dglucopyranosyloxy- 2-hydroxy)benzyl]-N,N’-dimethyl-ethane-1,2-diamine ligands, recently proposed as good chelators in the therapy of Alzheimer’s disease, have been studied theoretically by employing density functional theory. Results show that both ligands have a higher affinity for the copper dication and indicate that the copper complex assumes a near planar coordination geometry while the zinc prefers tetrahedral topologies. Furthermore, from the computed OAH bond dissociation energies of the isolated ligands, it is clear that both ligands can act as good free radical scavengers being their bond dissociation energies and ionization potentials close to that of tocopherol, which is chosen as reference compound.

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