Quantum chemical ab initio modeling of molecular structure of K, Mg aspartate salts in aqueous media

Abstract

The results of systematic theoretical studies of molecular structure, charge distribution and bond characteristics (bond lengths and bond orders) of potassium - magnesium aspartates ((Asp¯)3 K+ Mg2+) in aqueous solution obtained by ab initio quantum-chemical method are presented. The supermolecules including (Asp¯)3 K+ Mg2+ + nH2O + (n = 20, 40, 60, 100;) were considered. In all the cases supermolecule structure were optimized by using the total energy minimization of the system. The features of a structure of associates formed as a result of interaction of potassium and magnesium aspartates with molecules of water are studied. Is was shown, that in the aqueous solution K and Mg aspartates form stable complexes, the structural elements in which are joined by electrostatic interaction.