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 geom...

in this work, we investigated the stability of molybdate-phosphonic acid (mpa) complex by density functionaltheory (dft) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. the methodsare used for calculations are b3lyp and b3pw9 i that have been studied in two series of basis sets: d95nand6-31+g (d,p) for hydrogen and oxygen atoms; lanl2dz for mo and phosphoru...

In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphoru...