AB INITIO INVESTIGATION OF THE STRUCTURE AND ALKALIE CATION SELECTIVITY WITH A KIND OF MACROCYCLIC COMPOUND

Quantum mechanical study of 1,4-diazo- 2,3,8,9-dibenzo-7,10-dioxacyclododecane-5,12-dione and its interaction with the alkalie dications Li+, Na+, K+, Cd+ are presented in this article. This compound is used for the construction of a potentiometric carbon paste modified electrode for some ions. All calculation is performed at density functional theory (DFT) level of the theory by using the 6-31G* basis set. Initially the geometry optimizations calculations are accomplished, then frequency and Basis Set Superposition Error are performed. The geometric optimization calculations are used to obtain the concerned information of geometric structures of the molecule and the HOMO-LUMO energy gap. The frequency calculations are used to obtain the data of thermo-chemistry such as the complex enthalpy and free Gibbs complex energy formation. Our calculations clearly theoretical study and experimental results .