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B3LYP/6-311G level of theory is used to study the interactions between aza-, diaza-, and triaza- 12-crown-4 ligands as host molecules and Na+ ion as a guest species. Minimum energy structures, complexes binding energies, basis set superposition errors, and various thermodynamic parameters of free ligands, ion, and complexes have been calculated based on the proposed level of theory. A simple thermodynamic...
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