Journal of Advanced Applied Scientific Research (JOAASR)
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Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO LUMO and NLO analysis of 2-(2,4,6-Trichlorophenyl) hydrazinecarbothioamide
Get PDFVibrational spectral analysis of 2-(2,4,6-Trichlorophenyl) hydrazinecarbothioamide was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry and vibrational wave numbers have been computed using density functional B3LYP method with 6-311++G(d,p) as basis set. HOMO–LUMO energy and the thermodynamic parameters are also evaluated. The thermodynamic functions (heat capacity, internal heat energy, Gibbs energy and entropy) from spectroscopic data by statistical methods were obtained for the range of temperature 100–1000 K
Molecular structure, vibrational spectroscopic studies and nonlinear optical analysis of Thiacetazone
Get PDFThe optimum molecular geometry of 1-(1,3-Benzodioxol-5-yl)thiourea was calculated by the B3LYP method of density functional theory (DFT) using 6-311 + + G(d,p), mp2/sto-3g basis sets and data source of vibration frequency, polarizability, and thermo-dynamical parameters were set up. By contrast with the theoretical spectra, the vibrational assignment of 1-(1, 3-Benzodioxol-5-yl)thiourea was discussed. In addition, part of significant parameters such as HOMO-LUMO energy gap and hyperpolarizability calculations. This study provides a theoretical support for the spectral detection technology, especially for the analysis of the electronic structure and spectra of of 1-(1,3-Benzodioxol-5-yl)thiourea
Theoretical spectroscopic investigation of 3,5-bis(trifluoromethyl) phenyl isothiocyanate
Get PDFIn this work, theoretical study by using the DFT method on 3,5-bis(trifluoromethyl) phenyl isothiocyanate is reported. The FTIR and FT-Raman spectra of title compound were noted in the regions 4000–400cm–1; The HOMO, LUMO and Gap energy of these compounds have been calculated and reported in this paper. The theoretical study of such compound has not been reported. Thus, our aim to explain the spectroscopic properties on the basis of the DFT quantum chemical calculations and we are interested to explain the nonlinear optical analysis. The study of structural, vibrational spectroscopic studies and nonlinear optical properties for these compound could help to design more efficient functional photovoltaic organic compounds
Morphological and liver histological effects of ZnO nanoparticles on Mozambique Tilapia
Get PDFThree different concentrations (30, 50 and 70ppm) of ZnO NPs were exposed to Oreochromis mossambicus. Treated fishes showed various skin discolouration and ulceration due to necrosis condition of muscle tissues, damages in Pectoral, Caudal and Dorsal fins than control. HSI values of treated groups showed decreasing HSI results for 30ppm, 50pp, and 70ppm groups as increasing concentrations. Liver Histological results showed congested portal vein (CPV), necrotic hepatocytes and vacuole formation, accumulation of blood cells degradation of liver tissues (DL) in treated fishes. As a novel attempt this study reveals the impact of ZnO NPs on morphology of O.mossambicus
Haematological studies on freshwater Tilapia treated with ZnO nanoparticles
Get PDFOur study was framed to evaluate the acute toxicity, behavioural and heametalogical effects of ZnO NPs on freshwater fish Oreochromis mossambicus. ZnO NPs characterized by FTIR and UV Spectroscopy. Various behaviour patterns were studied in 30, 50 and 70ppm ZnO NPs concentration. The actue toxicity (96hrs LC50) of ZnO NPs was observed between 100-110ppm. Significantly decreased number of Total Red cell count (RBC), haemaglobin (Hb), Haematocrit (Ht) reflects changes in red blood indicies such as MCV, MCH, MCHC and oxygen carrying capacity. Decreased leucocytes and differential count differences observred in ZnO NPs exposed groups. As a novel attempt, our study showed the impact of ZnO nanoparticles in Acute toxicity and Haematological parameters of freshwater fish O. mossambicus
Kinetics, equilibrium, isotherm and thermodynamic modeling of sorption of Reactive Yellow 37 on to balsamodendroncaudatum wood waste activated carbon
Get PDFBalsamodendron caudatum wood waste activated carbon (BAC) have the capability to absorb the dyes from aqueous solution. The unsuitable dumping of dyes in waste water constitutes an ecological trouble and can cause damage to the ecosystem. Present investigation deals with the utilization of (BAC) waste as adsorbent for the exclusion of Reactive Yellow 37 dye from its aqueous solutions. The investigation indicates that adsorption is influenced by initial dye concentration, contact time, dye solution pH, thermodynamic parameters such as the free energy, enthalpy, entropy and adsorption temperature have been investigated in the present study. A Kinetic study of dye followed the pseudo-first-order, pseudo second-order and Elovich models respectively. Equilibrium isotherms for the adsorption of Reactive Yellow 37 on BAC were analyzed by the Langmuir isotherm. Outcome show that the pseudo first order kinetic model was found to compare the investigational data fit
Decolorization and degradation of Blue Hegn and Black B dyes by Bacillus Cereus isolated from the textile dye contaminated soil
Get PDFThe soil samples were collected from Jamaratextile Industry,Perundurai, Erode district. The collected samples were subjected to serial dilution and plating technique. The isolated microbial strains were identified based on the morphology, biochemical test and 16s rRNA Sequence. The soil isolates were subjected to textile dye Blue HEGN and Black B degradation based on the decolorizing potential. The most efficient strain was chosen after the immobilization studies. The 16S rRNA sequencing of the most efficient bacterial strain RR4 showed 99% similarity to Bacillus cereus. The analysis of degradation products by FTIR and UV- Vis analysis revealed disruption of dyes linkages and subsequent conversion of aromatic amines into simpler products. Bioremediation has proved to be very effective method in countering the textile dye pollution in an eco-friendly way. This approach creates a promising hope to remediate the environments polluted by textile azo dyes
Synthesis by co-precipitation method, structural and optical properties of ZnO and nickel doped ZnO nanoparticles
Get PDFThe structural and optical properties of Ni doped ZnO nanoparticles (NPs) prepared by co-precipitation method have been investigated. The X-ray diffraction pattern confirmed synthesized nanoparticles retained the wurtzite hexagonal structure. From FESEM studies, ZnO and Ni doped ZnO NPs showed Spherical & nanorod mixed phase morphology for undoped and Ni doped ZnO NPs respectively. The amount of dopant (Ni2+) incorporated into ZnO sample was determined by EDAX. The FT-IR spectra confirmed the Zn-O stretching bands at 444 and 451cm-1 for ZnO and Ni doped ZnO NPs. Optical absorption measurements show an absorption peak at 376 and 374 nm which was due to excitonic absorption of the pure ZnO and Ni doped ZnO NPs respectively The photoluminescence measurements revealed that the broad emission was composed of seven different bands due to zinc vacancies, oxygen vacancies and surface defects
Spectroscopic and Quantum mechanical investigations of 1-(1,3-Benzodioxol-5-yl)thiourea
Get PDFoai:ojs2.joaasr.com:article/1The optimum molecular geometry of 1-(1,3-Benzodioxol-5-yl)thiourea was calculated by the B3LYP method of density functional theory (DFT) using 6-311 + + G(d,p), mp2/sto-3g basis sets and data source of vibration frequency, polarizability, and thermo-dynamical parameters were set up. By contrast with the theoretical spectra, the vibrational assignment of 1-(1, 3-Benzodioxol-5-yl)thiourea was discussed. In addition, part of significant parameters such as HOMO-LUMO energy gap and hyperpolarizability calculations. This study provides a theoretical support for the spectral detection technology, especially for the analysis of the electronic structure and spectra of of 1-(1,3-Benzodioxol-5-yl)thiourea