A THEORETICAL INVESTIGATION OF N, N-DI (METHYL PHOSPHENIC ACID)-2-[4-(METHYL PHOSPHENIC ACID) PIPERAZIN-1-YL] ETHAN AMINE AND COMPLEXATION WITH CALCIUM(II)

A systematic study of several interactions and arrangements between NMMPEA and Ca2+ ion, has been extensively investigated. Initially, density functional theory (DFT) using B3LYP and M06 methods with different basis sets including 6-31G* and 6-31+G* has been employed to calculate the details of electronic structure and electronic energies of NMMPEA, in gas and solution phase. Next, the interaction of NMMPEA molecule with Ca2+, with 1:1, 1:2 and 1:3 stoichiometry using B3LYP/6-31G* method has been investigated. Natural population analysis (NPA) calculations have been used to derive more suitable interaction sites of NMMPEA with Ca2+ ions. Investigation of different calcium complexes with NMMPEA from thermodynamic point of view shows that the most stable complex is [(Ca2+)2/ NMMPEA]4+ rather than [Ca2+/ NMMPEA]2+ and [(Ca2+)3 NMMPEA]6+ with 1:2 stoichiometry.