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

Vladimir S. Soldatov; Alexander L. Pushkarchuk; Zoya I. Kuvaeva

doi:10.1117/12.836488

17 June 2009 Quantum chemical ab initio modeling of molecular structure of K, Mg aspartate salts in aqueous media

Vladimir S. Soldatov, Alexander L. Pushkarchuk, Zoya I. Kuvaeva

Proceedings Volume 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations; 73770G (2009) https://doi.org/10.1117/12.836488
Event: Nano-Design, Technology, Computer Simulations, 2008, Minsk, Belarus

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.

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Vladimir S. Soldatov, Alexander L. Pushkarchuk, and Zoya I. Kuvaeva "Quantum chemical ab initio modeling of molecular structure of K, Mg aspartate salts in aqueous media", Proc. SPIE 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations, 73770G (17 June 2009); https://doi.org/10.1117/12.836488

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