A Theoretical Study of the Stability and Dielectric Constants of Molybdate-Phosphonic Acid Complex

In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Considering the effect ofsolvent, using PCM solvent model, the stability of MPA complex when passing to higher dielectric constants iscalculated. Predicted geometry and relative stability are discussed. Equilibrium geometry in the groundelectronic state energy has been calculated for 1:1 complex. The best results for energetic and geometricalground state in different of used solvents were obtained with Becke3LYP calculations. An increasingstabilization of MPA when increasing the dielectric constant in a continuum solvent model.