Vol11(spl.Edn.2)
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Quantum-Chemical Modeling of Equilibrium State of Systems Cyclotri-, Tetra-, Penta-and Hexaphosphates with di-and Trivalent Cations of p-and d-elements

Aktoty Bolatovna Niyazbekova, Nikolay Vladimirovich Akatyev and Timur Askarovich Shakirov

West Kazakhstan State University Named M.Utemisov’s, Republic of Kazakhstan, 090000, Uralsk, Dostykstreet 162.

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

ABSTRACT: 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.

KEYWORDS: Quantum-chemical calculations; Cyclophosphates; Complexation; Hydrolysis

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Niyazbekova A. B, Akatyev N. V, Shakirov T. A. Quantum-Chemical Modeling of Equilibrium State of Systems Cyclotri-, Tetra-, Penta-and Hexaphosphates with di-and Trivalent Cations of p-and d-elements. Biosci Biotech Res Asia 2014;11(spl.edn.2)
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Niyazbekova A. B, Akatyev N. V, Shakirov T. A. Quantum-Chemical Modeling of Equilibrium State of Systems Cyclotri-, Tetra-, Penta-and Hexaphosphates with di-and Trivalent Cations of p-and d-elements. Biosci Biotech Res Asia 2014;11(spl.edn.2). Available from:https://www.biotech-asia.org/?p=12022

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