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

Document Type : Research Paper


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