Rationalizing the Strength of Hydrogen-Bonded of Molybdate-Phosphonic acid Complex (1:2): Density Functional Theory Studies

The relative stability of hydrogen-bonded of Molybdate-Phosphonic Acid (MPA) complex (1:2) ingas phase has been carried out using Density Functional Theory (DFT) methods. The methods are usedfor calculations are B3LYP, BP86 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. Predictedhydrogen-bond geometry and relative stability are discussed. Equilibrium geometry in the groundelectronic state energy has been calculated for 1:2 complex. The best results for energetics and geometryof the ground state was obtained with BP86 calculations.