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

Abstract

In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functional<br />theory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methods<br />are used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand<br />6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Considering the effect of<br />solvent, using PCM solvent model, the stability of MPA complex when passing to higher dielectric constants is<br />calculated. Predicted geometry and relative stability are discussed. Equilibrium geometry in the ground<br />electronic state energy has been calculated for 1:1 complex. The best results for energetic and geometrical<br />ground state in different of used solvents were obtained with Becke3LYP calculations. An increasing<br />stabilization of MPA when increasing the dielectric constant in a continuum solvent model.