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 functional theory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methods are used for calculations are B3LYP and B3PW91 that have been studied in two series of basis sets: D95**and 6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Considering the effect of solvent, using PCM solvent model, the stability of MPA complex when passing to higher dielectric constants is calculated. Predicted geometry and relative stability are discussed. Equilibrium geometry in the ground electronic state energy has been calculated for 1:1 complex. The best results for energetic and geometrical ground state in different of used solvents were obtained with Becke3LYP calculations. An increasing stabilization of MPA when increasing the dielectric constant in a continuum solvent model.