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Metal Cation Complexes with Tetrapyridine Macrocyclic Ligands - DFT Calculations

In the present work we have considered complexation of Li+, Na+, Be2+ and Mg2+ metal cations with macrocyclic systems containing four pyridine subunits, both in the gas phase and in acetonitrile solution. 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). It is found that Be2+ cation has the largest interaction energies in considered systems.

macrocyclic ligands; metal cation; binding ability

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