The Solvent Effects on Relative Stability of allolybdatc-Phosphonic Acid Complex: A Theoretical Study

Document Type : Research Paper




The structure and relative stability of Molybdata-Phosphonic Acid (MP) Complex in different solvents
have been carried out using Density Functional Theory (DP[) methods. The methods me used for
calculations are B3LYP and 83PW91. that have been studied in two series of basis sets: D95"and 6-31+0
(cl,p) for hydrogen and oxygen atoms; LANL2OZ for Mn and Phosphorus. Predicted geometw and relative
stability are discussed. Equilibritun geometry in the ground electronic state energy has been calculated for
Lt complex. The best results for energeto and geometrical grotmd state in different of used solvents were
obtained with Becke3LYP calculations.