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Complexation properties of dinaphthosulfidesubstituted macrocyclic diamides 1 and 2 with some metal cations that have been obtained by conductometric method are described with quantum mechanics calculations. To do this, the most stable structures of ligands, Hg 2? -ligand complexes, ligand-MeOH and ClO 4 --MeOH are optimized at HF/Lanl2dz level of theory and the most important interactions are analyzed by atoms in molecules (AIM) theory. These calculations predict the existence of strong interaction between Hg 2? cation and ligands 1 and 2, particularly, S-Hg 2? interaction. The different conductometric behaviors of complexation of ligands 1 and 2 with metal ions are interpreted on the basis of the calculated intramolecular hydrogen bonds in ligands and intermolecular hydrogen bonds between ligands and methanol as a solvent and perchlorate as a counter ion. In addition, binding energies between Hg 2? and ligands are also calculated by HF/Lanl2dz level of theory. Results show that all theoretical predictions are in line agreement with the experimental data.