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May 2017 DOI 10.14302/issn.2377-2549.jndc-17-1459
A combined experimental and theoretical study on molecular and vibrational structure of E-N¢ (ICINH) had been carried out. The FTIR, FT-Raman and UV-Vis spectra of ICINH were recorded in the solid phase. The optimized geometry was calculated by B3LYP method with 6-311++G(d,p) level of basis set. The harmonic vibrational frequencies, IR intensities and Raman scattering activities of the title compound were calculated at same level of theory. The scaled theoretical wavenumber showed very good agreement with the experimental values. The mulliken charges and thermodynamic functions of the ICINH were also performed at same level of theory. NLO and a study on the electronic properties such as excitation energies and wavelength, were performed by TD-DFT approach. HOMO–LUMO energy gap was also calculated and interpreted.
Aug 2023 DOI 10.14302/issn.2377-2549.jndc-23-4461
The synthesis of II-VI semiconductor nanocrystals doped with transition metal ions is particularly difficult. In the case of manganese doped CdSe nanocrystals produced via chemical route it is necessary to achieve small incorporation of manganese ions. The incorporation of manganese ions in CdSe nanocrystals has been confirmed by the study of Energy Dispersive Spectroscopy, Photoluminescence and Electron Paramagnetic Resonance spectra. The CdSe nanocrystals have cubic structure, the average crystallite size lies between 3-6 nm and increases with the variation of doping concentration of Mn2+ ions as characterized by X-ray diffraction. The structural properties of CdSe semiconductor nanocrystals are also studied by High Resolution Transmission Electron Microscopy, Scanning Electron Microscopy and UV- Visible Absorption Spectroscopy. The energy band gaps have been determined by UV/V is absorption study with the help of Tauc plot and are 2.54 eV, 2.27 eV and 2.24 eV as concentration of Mn2+ions in CdSe semiconductor nanocrystals increases from 0% to 0.75%. The crystallite size is also obtained from the UV-Visible absorption study; this varies from 1.69 to 1.78 nm with increase of Mn2+ concentration from 0% to 0.75% which is in agreement with X-ray diffraction result. Further, the magnetic and electronic properties of Mn2+ doped CdSe nanocrystals are studied using EPR spectra and the values of g factor, second-rank axial zero-field splitting parameter D and hyperfine parameter A are calculated. EPR measurements reveal that the dopant ions are incorporated in CdSe semiconductor nanocrystals.
May 2020 DOI 10.14302/issn.2641-4538.jphi-20-3329
Pesticides are applied in agricultural fields for controlling pest population to achieve crop protection. But they cause damage to nontarget organisms and affect the quality of environment including water, air and soil. The present study has been designed to test the efficiency of Pseudomonas stutzerion the degradation of malathion. The bacterial strain was subjected to 50, 100, 150 and 200 ppm of malathion in minimal broth for 30 hours and changes in orthophosphate levels, pH and turbidity were monitored for every six hours. Efficiency of free and immobilized cells were compared for orthophosphate release. Influence of different sugars on degradation was also compared. Degradation of 150 ppm of malathion was confirmed with UV-Visible spectrophotometric analysis and HPLC analysis. The data were subjected to two way analysis of variance and the results are discussed. (Graph 1) Graph 1. Graphical Abstract
Apr 2020 DOI 10.14302/issn.2576-6694.jbbs-20-3282
Pesticides applied in agricultural fields for crop protection result in the contamination of the environment. They also affect the flora and fauna as well as the quality of air, water and soil. Hence their remediation is of concern. Among different strategies available, microbial remediation is cost effective and ecofriendly. The present work is designed to test the efficiency of Pseudomonas stutzeri, a bacterial strain obtained from MTCC, IMTECH, Chandigarh, India. After treating with 50, 100, 150 and 200 ppm of methyl parathion, parameters like, orthophosphate released, pH and turbidity changes were monitored upto thirty hours. Degradation of 200 ppm concentration was confirmed by UV-Visible spectrophotometry and HPLC analysis. This strain effectively degraded methyl parathion and it can be used in the remediation of contaminated agricultural fields.
Apr 2016 DOI 10.14302/issn.2377-2549.jndc-16-949
Vibrational spectral analysis and first order hyperpolarizability calculations on (E)-N′-(furan-2- ylmethylene) nicotinohydrazide (F2CNH), a novel, organic, hydrozone Schiff base compound was synthesized and its structure was characterized by FT-IR, FT-Raman and UV-visible spectrum. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of F2CNH were performed on the basis of TED analysis using SQM method. Natural boding orbital (NBO) assessment has been carried out to clarify the charge transfer or conjugative interaction and delocalization of electron density within the molecule. Electronic transitions were studied employing UV-visible spectrum and the observed values were compared with theoretical values. The first order hyperpolarizability and related properties of F2NH were calculated. Besides FMO’s MEP, mulliken atomic charge and various thermodynamic paramefress such as Zero-point energy, rotational constant and enthalpy were also calculated and analyzed.