Naslov
Metal Cation Complexes with Tetrapyridine Macrocyclic Ligands - DFT Calculations

Autori
Ines Despotović

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, ostalo

Izvornik
WATOC 2014: 10th Congress of the World Association of Theoretical and Computational Chemists / - Santiago, 2014

Skup
WATOC 2014: 10th Congress of the World Association of Theoretical and Computational Chemists

Mjesto i datum
Santiago, Čile, 05.10.2014. - 10.10.2014

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
macrocyclic ligands; metal cation; binding ability

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA