Vol. 5, Issue 1 (2017)
Theoretical study of metal ion complexation with phloroglucinol 13-Crown-4 bearing methoxy diethylene glycol as side chain
Author(s): Esmael Rostami and Firozeh Abbasi
Abstract: The capability of Phloroglucinol 13–crown-4 to form complexes with some metal cations (K+,Na+,Li+,Ca2+,Mg2+,Ag+, Hg2+, Pb2+) was investigated by computational methods in the gas phase. The calculations were performed at the DFT b3lyp/6-31g and HF/6-31g and HF/Lanl2DZ levels of theory. The formation constants were used to evaluate the metal binding capability of the crown. The results of the calculations showed that the formation constants of the complexes decreased in the range of Na+<K+<Ag+<Li+<Ca2+<Pb2+<Hg2+<Mg2+. On the other hand, for more understanding about the crown ether and complexes the physical properties such as dipole moments, polarizability, hardness, energy, frontier orbitals (HOMO and LUMO) energies and band gap have been calculated. Also, for more information on the electron density on the crown and Mg2+ complex, HOMO and LUMO orbitals were calculated and showed the interaction between electron donors and Mg2+ metal ion.
How to cite this article:
Esmael Rostami and Firozeh Abbasi. Theoretical study of metal ion complexation with phloroglucinol 13-Crown-4 bearing methoxy diethylene glycol as side chain. International Journal of Chemical Studies. 2017; 5(1): 30-34.