engleski

Powerful Trident Scavengers for Some Alkali and Alkaline Earth Metal Cations

This presentation reports on the results of the complexation of Li+, Na+ and Be2+ metal cations with several derivatives of the parent N-(phenyl)-substituted azacalix[3](2, 6)pyridine, both in gas phase and in acetonitrile solution.The gas phase molecular structures and complexation energies were calculated by the B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G(d) method including basis set superposition error (BSSE) calculated by counterpoise(CP) correction scheme at the same level of theory. The solvent effects were assessed using the polarized continuum method (PCM). The results have shown that considered supramolecular structures offer useful ligands capable of efficient and selective sequestration of Li+, Na+ and Be2+ cations, being the most suitable for the Be2+ cation.The binding affinity for Be2+ is extremely high, both in the gas phase and in the acetonitrile solution, which might be very useful in prevention of berylliosis desease.

macrocyclic ligands; metal cation; complexation; binding affinity

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