Journal of Thermodynamics

Research Article

Conductometric Studies of Thermodynamics of Complexation of Co2+, Ni2+, Cu2+, and Zn2+ Cations with Aza-18-crown-6 in Binary Acetonitrile-Methanol Mixtures

Table 3

Calculated electronic energies of different species and binding energies of complexes formed by interaction between A18C6 and Ni2+, Cu2+, and Zn2+. All calculations have been done with B3LYP/6-31G.
CompoundsElectronic energy (a.u.)Binding energy (kcal/mol)a
A18C6−903.07162832 
Ni2+−1507.14512292 
Cu2+−1639.396656 
Zn2+−1778.31513190 
A18C6-Ni2+−2410.87730681−414.50
A18C6-Cu2+−2543.10355707−398.64
(A18C6)2-Zn2+−3585.13086395−422.56
aBinding energy ( ) is defined as = (complex)− E(Ligand)−E(Ion). 1 a.u. is equal to 627.5095 kcal/mol.