The Solvation Investigation Of Metal Cations In Water

Solvation of metal ions is the important part of electrolyte solution, it not only plays an important part in produce of industry and agriculture, but also widely exists in living things, and has important research value in Biology. In Gaussian03w procedure, we implemented HF approach,Density Functional theory approach and MP2 approach respectively, while adopts 6-31 basis and increases Polarization and dispersion function to optimize the structure which Alkali meta(lLi⁺,Na⁺,K⁺), Alkaline-earth metal cations(Mg²⁺,Ca²⁺)integrated with water molecules of n=1-6 and to get their structure properties and thermodynamic parameters respectively. The calculated structure properties and thermodynamic parameters are in good accord with experimental data. these preliminary results indicate that density functional(B3LYP)approach is a promising approach for calculating solvation of metal ions and water molecules. On this foundation, the water number in combination with the zinc (Zn²⁺) ion and the nickel (Ni²⁺) ion of the first solvation shell is studied using the computation of B3LYP/6-31+g(d) level, and we found that the first solvation shell of (Zn²⁺) ion is captured by four water molecules while the first solvation shell of (Ni²⁺) ion is captured by six water molecules, as well as the thermodynamic parameters when these metal ions in combination with different water molecules can be calculated. Moreover, regard water solvent as continuum model(SCRF), the structure combined with the first water shell in aqueous solution was optimized and figured out their solvation thermodynamic data. In order to get their solvation thermodynamic parameters, the solvation structure of uracil and its derivatives are optimized on the basis of B3LYP/ 6-311G(d,p) theory.