INTERNATIONAL JOURNAL OF INDUSTRIAL CHEMISTRY (IJIC)
Year:2011 | Volume:2 | Issue:1|Papers Count:8

FT-IR and FT-Raman spectra of ethyl methyl ketone semicarbazone were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G*, B3PW91/6-31G* and B3LYP/6-31G* basis and compared with experimental data. The first hyperpolarizability, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The extended p-electron delocalization over the carbazone moiety is responsible for the nonlinearity of the molecule. The geometrical parameters of the title compound are in agreement with that of similar derivatives. The red shift of the NH stretching wavenumber in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond resulting in proton transfer to the neighboring oxygen atom.

In this work, the experimental and theoretical study on molecular structure and vibrations of 2, 6-Lutidine (2, 6-Ltn) are presented. The FTIR and FTRaman experimental spectra of the 2, 6-Ltn have been recorded in the range of 4000-100 cm-1 . Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The experimental determinations of vibrational frequencies are compared with those obtained theoretically from ab initio HF and DFT quantum mechanical calculations at HF/6-31+G (d, p), B3LYP/6-31++G (d, p) and B3LYP/6-311++G (d, p) levels. The differences between the observed and scaled wave number values of most of the fundamentals are very small in DFT. The geometries and normal modes of vibrations obtained from ab initio HF and B3LYP calculations are in good agreement with the experimentally observed data. Comparison of the simulated spectra provides important information about the ability of the computational method (B3LYP) to describe the vibrational modes. The vibrations of couple of CH3 groups with skeletal vibrations are also investigated.

A carboxylic acid chelating fiber with high adsorption capacity for copper ions was prepared by grafting acrylic acid onto polypropylene fiber using pre-irradiation method. Effects of reaction conditions such as pH, initial copper concentration and adsorption time were discussed. The results showed that carboxylic acid chelating fiber is effective for the removal of copper ions in the range of pH=4.0-7.0. The chelating fiber also showed much higher capacities for copper, the equilibrium adsorption amount could be 24.35 mg/g for copper adsorption This chelating fibers exhibited good potential application in removal of copper ions in aqueous solution.

A new simple and rapid kinetic spectrophotometric method has been developed to trace amounts determination of bromide. This method is based on the catalytic effect of bromide on the reaction between Janus Green and bromate in sulfuric acid media. The reaction was followed spectrophotometrically by measuring the absorbance at 618 nm. The fixed-time method was used for the first 210 s. The influence of reagents concentration, temperature and time on the sensitivity was studied. Under optimum experimental conditions, bromide can be determined in the range of 10.0-1800.0 mg/L. The relative standard deviations (n=10) were 0.22 and 0.19% for 100.0 and 1000.0 mg/L of bromide, respectively. The detection limit of the proposed method was 4.1 mg/L. The influence of potential interfering of some ions and biological species on the selectivity was studied. The proposed method was successfully applied for the determination of bromide in pharmaceutical samples. The new developed method was found to have fairly good selectivity, sensitivity, simplicity and rapidity.

FT-IR and FT-Raman spectra of 1, 2-diphenyl-4-n-Butyl-3, 5-pyrazolidinedione (Phenylbutazone) were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G (d) and B3LYP/6-31G (d) basis sets and compared with experimental data. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The geometrical parameters of the title compound obtained from theoretical calculations are in agreement with that of reported similar derivatives. The first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The variation in C-N bond lengths suggests an extended π-electron delocalization over the pyrazolidinedione moiety which is responsible for the nonlinearity of the molecule.

Some new 3- (substitutedphenyl) -2-methyl-2-p-tolylthiazolidin-4-ones (3a-t) were prepared by refluxing the 1-p-tolylethanone (1) with different aromatic amines (2a-t) in presence of thioglycolic acid in benzene (one pot synthesis). The title compounds have been characterized on the basis of elemental analysis, IR, 1 H-NMR and13 C-NMR spectral data. All the synthesized compounds have been screened against four different bacterial strains S. aureus, S. paratyphi-A, E. coli and B. subtilis and fungal strain F. molaniforme and A. niger. Some of them showed good antibacterial and antifungal activity compared to reference drugs used in the study.

Unsteady-state heat transfer in hamburger cooking process was modeled using one dimensional finite difference (FD) and three dimensional computational fluid dynamic (CFD) models. A double-sided cooking system was designed to study the effect of pressure and oven temperature on the cooking process. Three different oven temperatures (114, 152, 204°C) and three different pressures (20, 332, 570 pa) were selected and 9 experiments were performed. Applying pressure to hamburger increases the contact area of hamburger with heating plate and hence the heat transfer rate to the hamburger was increased and caused the weight loss due to water evaporation and decreasing cooking time, while increasing oven temperature led to increasing weight loss and decreasing cooking time. CFD predicted results were in good agreement with the experimental results than the finite difference (FD) ones. But considering the long time needed for CFD model to simulate the cooking process (about 1 hour), using the finite difference model would be more economic.

One of the species which has a prominent role in the biocorrosion of wastewater pipes is Sulfolobus bacterium. This bacterium is among the iron oxidizing bacteria. Sulfolobus is from the archae bacteria genus, which provides its needed energy by oxidation of sulfur in warm and acidic environments. In this research, the water sample exist in the water supply pipelines at Sarcheshmeh copper mine was studied, sulfur corrosive bacteria were separated and identified and their biochemical activity was researched and studied and it was found that the target species are in fact Sulfolobus archae bacteria which have different enzymatic activities. Due to these enzymatic activities, a considerable amount of sulfur is accumulated on the cell surface. Based on various incubation environments, as a result of sulfur accumulation, Sulfolubos archae bacteria were identified, and after doing isolation and purification methods, number of colonies have been decrease from 10-1 dilution to 10-10 dilution and in sample with 10-1 dilution sample 200 colonies has been reported and in plate with 10-10 dilution no colonies has been observed.