The Solvent Effects on Relative Stability of allolybdatc-Phosphonic Acid Complex: A Theoretical Study
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
M.H. Ghorbani
1
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R. Fazaeli
2
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)
کلید واژه: Molybdate: Phosphomc Acid. Sol,
چکیده مقاله :
The structure and relative stability of Molybdata-Phosphonic Acid (MP) Complex in different solventshave been carried out using Density Functional Theory (DP[) methods. The methods me used forcalculations 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 relativestability are discussed. Equilibritun geometry in the ground electronic state energy has been calculated forLt complex. The best results for energeto and geometrical grotmd state in different of used solvents wereobtained with Becke3LYP calculations.
