Theoretical Study of Quinoline Aza Oxa Thia 17-Crown -6 Complexes: NICS Aromaticity

Complexation of quinoline aza oxa this 17-crown-6 (L) with some metal cations (K+, Na+, Li+, Mg2+) was studied through computational methods. Hartree-Fock method was employed to identify structure and thermodynamical binding constant of crown and metal ions complexes. The calculations were conducted at the HF/6-31g and HF/Lanl2DZ levels of theory. According to the obtained data Mg2+ ion formed the most stable complex with crown and equilibrium binding constants of complex formation has the following order: L. K+ < L. Na+