A new magnetically separable organic-inorganic nanohybrid catalyst denoted as CuFe2O4@SiO2@C3-Pyrazole-C4SO3-H2PW was successfully prepared by grafting of a functionalized ionic liquid containing a pyrazolium cation with a phosphotungstic count...

the interaction of fe2+ ion with pyrazole was theoretically studied by gussian 03, software at hf/(lanl2dz+6-31g) and hf/ (lanl2dz+6-31g (d)) levels in gas phase and solution. in this study acompartion between optimized structures of pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (h°), gibbs free energy (g°) and entropy (s°) in presence of metallic ion(fe2+), was perfor...

The interaction of Fe2+ ion with Pyrazole was theoretically studied by Gussian 03, software at HF/(LanL2DZ+6-31G) and HF/ (LanL2DZ+6-31G (d)) levels in gas phase and solution. In this study acompartion between optimized structures of Pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (H°), Gibbs free energy (G°) and entropy (S°) in presence of metallic ion(Fe2+), was perfor...

Using the Density Functional Theory (DFT) level by means of 3-21G, 6-31G and 6-31+G (d) basissets, the structural optimization of isolated Pyrazole and Pyrazoline was done in the gas phase. Then,the calculation about the solvent effect on the stability energies of Pyrazole and Pyrazoline wasperformed for the ten solvents using PCM model method at B3LYP/6-31+G(d) and then the dielectriceffects o...

Strontium-based red pyrotechnic colorants have fallen into disrepute due to the harmful influence of this alkaline earth metal on adolescents. In context, energetic character, safety, and combustion benign nitrogen gas nitropyrazoles are used for design corresponding lithiated materials, which investigated as potential replacements in current work. For purpose, lithium salts 3,4-dinitro-1H-pyra...

using the density functional theory (dft) level by means of 3-21g, 6-31g and 6-31+g (d) basissets, the structural optimization of isolated pyrazole and pyrazoline was done in the gas phase. then,the calculation about the solvent effect on the stability energies of pyrazole and pyrazoline wasperformed for the ten solvents using pcm model method at b3lyp/6-31+g(d) and then the dielectriceffects o...

densely functionalized 3-(4-chlorophenyl)-5-(3-hydroxy-4-etoxyphenyl)-4,5-dihydro-1h-pyrazole-1-carboxamide was  synthesized in an expedient manner through specification and transamidation  respectively, of ester-functionalized pyrazoles. this synthetic protocol allowed for three diversifying steps in which appendages on the pyrazole scaffold were adjusted to optimize inhibition of protein kina...

Pyrazole and 4-methylpyrazole, which are inhibitors of alcohol dehydrogenase, were also found to be effective inhibitors of the oxidation of ethanol by liver microsomes (microsomal fractions) in vitro. Ethanol oxidation by microsomes from rats previously treated for 2 or 3 days with either pyrazole or 4-methylpyrazole appeared to be especially sensitive to inhibition in vitro by pyrazole or 4-m...

Grafting of 3-aminopropyltriethoxysilane (APTS) on graphene oxide (GO) nanosheets followed by reaction with phosphotungstic acid (H3PW12O40, denoted as H3PW) gave a new functionalized GO which was characterized using FT-IR, FESEM, EDX, EDX elemental mapping and ICP-OES techniques. The catalytic activity of this nanomaterial containing phosphotungstic counter-anion H2PW12O40¯ (H2PW) which was de...

the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) ofpyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°c by usinggussian o3, software. first, the structural optimization of isolated pyrazole was done in the gas phaseby appling the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g(d) basissets. moreover, v...