Quantum-Chemical Modeling of Equilibrium State of Systems Cyclotri-, Tetra-, Penta-and Hexaphosphates with di-and Trivalent Cations of p-and d-elements

DOI : http://dx.doi.org/10.13005/bbra/1448

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The thermodynamic properties and equilibrium constants of cyclotri-, tetra-, penta-and hexaphosphates systems with di-and trivalent cations, p-and d-elements for different cyclophosphate / metal molar ratios equal 2:1, 1:1, 1:2 and 1:3 were calculated by using PM3 quantum-chemical semi-empirical method. It was shown that the state of systems equilibrium determines their strength and formation patterns.

Quantum-chemical calculations; Cyclophosphates; Complexation; Hydrolysis