Metal Cation Complexes with Tetrapyridine Macrocyclic Ligands - DFT Calculations (CROSBI ID 619756)
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Ines Despotović
engleski
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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Podaci o prilogu
2014.
objavljeno
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Santiago:
Podaci o skupu
WATOC 2014: 10th Congress of the World Association of Theoretical and Computational Chemists
poster
05.10.2014-10.10.2014
Santiago, Čile