Relationship of the Frequency of Symmetric Stretching Vibration of the Bond of Metal Ions of II-IV Periods with Water Molecules and Thermodynamic Functions of Aquaion Formation

Abstract

Using the density functional theory method in the approximation of M062x/6-311+G(d,p), the calculation was performed of the optimal geometry and Raman spectra of metal aquacomplexes of periods II-IV [M(H₂O)₆]ⁿ⁺ (Mⁿ⁺ = Na⁺ , Be²⁺ , Mg²⁺ , Al³⁺ , Ca²⁺ , Sc²⁺ , Ti³⁺ , V²⁺ , V³⁺ , Cr³⁺ , Mn²⁺ , Fe²⁺ , Fe³⁺ , Co²⁺ , Co³⁺ , Ni²⁺ , Cu²⁺ , Zn²⁺ , Ga³⁺ и Li⁺ (m = 4)). Correlation dependences of the frequency of the symmetric stretching vibration of the bond of a metal ion with water molecules and the thermodynamic functions of the formation of aquaions are proposed.