Conductometric Studies of Thermodynamics of 1,10-Didecyl-1,10-diaza-18-crown-6 Complexes with Li⁺, Na⁺, K⁺, Cs⁺, NH₄⁺, Mg²⁺, and Ca²⁺ Ions in Acetonitrile, Methanol, and Ethanol Solutions

Table 4

Calculated electronic energies of different species and binding energies of complexes formed by interaction between DD18C6 and Li⁺, Na⁺, K⁺, Mg²⁺, and Ca²⁺. All calculations have been done with B3LYP/6-31G.

Compounds	Electronic energy (a.u.)	Binding energy (a.u.)	Binding energy; (kcal/mol)^a
DD18C6	−1668.315091	—	—
Li^+	−7.277405391	—	—
Na^+	−162.0485932	—	—
K^+	−599.6912799	—	—
Mg^2+	−199.2015568	—	—
Ca^2+	−676.8353899	—	—
DD18C6-Li^+	−1675.786365	−0.193868538	−121.6543491
DD18C6-Na^+	−1830.512579	−0.148894724	−93.43285381
DD18C6-K^+	−2268.111697	−0.105325935	−66.093025
DD18C6-Mg^2+	−1868.047261	−0.530613766	−332.965179
DD18C6-Ca^2+	−2345.535887	−0.385406425	−241.8461934

^aBinding energy (Δ𝐸) is defined as: Δ𝐸 = 𝐸 (complex) − 𝐸 (ligand) −𝐸 (ion). 1 a.u. is equal to 627.5095 kcal/mol.