in this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of molybdate-phosphonic acid (mpa) complex in gas phase onthe basis of result of ab initio and dft calculations. three dft methods have been applied forcalculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets:d95** and 6-31+g(d,p) for hy...

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...

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...

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 research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of Molybdate-Phosphonic Acid (MPA) complex in gas phase onthe basis of result of ab initio and DFT calculations. Three DFT methods have been applied forcalculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets:D95** and 6-31+G(d,p) for hy...

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 functional theory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methods are used for calculations are B3LYP 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 Phosph...

Streptomyces regensis strain WC-3744 was identified as a potential phosphonic acid producer in a large-scale screen of microorganisms for the presence of the pepM gene, which encodes the key phosphonate biosynthetic enzyme phosphoenolpyruvate phosphonomutase. (31)P NMR revealed the presence of several unidentified phosphonates in spent medium after growth of S. regensis. These compounds were pu...

The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...