Molecular and Electronic Structures of Biologically Relevant Alkali and Alkali Earth Metal Mandelate Complexes in Aqueous Solution: Insights from Density Functional Theory

The optimized geometries of mandelate complexes of biologically important alkali (Na + , K + ) and alkali earth (Mg 2+ , Ca 2+ ) metal ions in aqueous solution are determined from DFT calculations. The key roles of specific and nonspecific solvation in the formation of molecular and orbital structures are revealed. The global and local descriptors of the complex reactivity are calculated. The influence of the metal nature, coordination mode, charge of the system and specific solvation on the distribution of Fukui function and molecular electrostatic potential is demonstrated.