The geometry and the vibrational frequency of Clonazepam (CPM) were elucidated with the help of structure optimisation and normal coordinate force field computations based on DFT method. Fourier Transform Infra red spectrum has been recorded in the range 4000–400 cm−1 and analysed. The non-linear optical parameters like electric dipole moment, first-order hyperpolarisability and polarisability for CPM were computed. The DFT-based NMR calculation procedure has been used for assigning the 1H and 13C NMR chemical shift of CPM. The Mulliken atomic charges were computed and interpreted. HOMO and LUMO energies have been calculated. Natural bond orbital analyses have been used for interpreting intramolecular interaction. To investigate the biotic behaviour of the compound, molecular docking (ligand and protein) stimulations have been studied and the results were discussed in detail.
The families of thiosemicarbazone compounds have been extensively studied due to their wide range potential in medical applications [1]. Some studies with acetophenone derivatives and their coordination complexes [2] reveal that these compounds could be used as a new class of anti-trypanosomal drug candidate. In view of the importance of these compounds, two new thiosemicarbazones (I) and (II) have been synthesized (compound I substituted with Chloro atom and compound II substituted with Bromine atom), and their crystal structure features are presented here. The crystal structures are isostructural and the molecules crystallize in a P21/c space group. In the crystal packing the molecules are connected through N-H···S hydrogen bonds to form a centrosymmetric synthon. The optimized geometry of the compound (I) was calculated from the DFT–B3LYP gradient calculations employing 6-31G (d,p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values. Molecular stability has been analyzed using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis and the limits of the molecular electrostatic potential calculated. The HOMO and LUMO energies shows the charge transfer occurs within the molecule. The results showed no significant geometrical differences (distances and angles), when the solid state crystal structure is compared with the optimized structure in the gas phase. Very good agreements have been found between principal vibrational frequencies calculated from the optimized structure and the experimental spectroscopic data [3]. We thank financial support from Spanish Ministerio de Economía y Competitividad (MAT2010-15094, Factoría de Cristalización– Consolider Ingenio 2010, ERDF funds and German Academic Exchange Service (DAAD).
UV-Visible spectroscopic technique is employed to study the spectral differences between preand post-vaccinated blood samples of sheep with anthrax spore vaccine. The internal standards among the application peaks were calculated. There was a marked difference in the absorption levels of the pre and post vaccinated blood samples. The resultant variation is attributed to the production of antibodies in the animal. Spectral study can emerge as an alternate and cost effective test for screening vaccinated animal or animal product.
Thiourea is potentially capable of forming coordinate bonds through both sulphur and nitrogen even though the extremely low basicity of the ligands militates against the formation of nitrogen-metal bonds. Both these possibilities will be reflected in the infrared spectra of the complexes. The centrosymmetric thiourea molecule when combined with inorganic salts yields non-centrosymmetric complexes, which has non linear optical properties. In the present study optically transparent crystals of Pure and doped BTMC crystals have been grown. The crystals are characterized by subjecting to Powder XRD, AAS, FTIR, UV and SHG tests are discussed and values tabulated.
Corrosion inhibition performance of three Phenyltetrazole substituted compounds, namely 5-phenyl-1H-tetrazole (PT), 5-p-tolyl-1H-tetrazole (M-PT) and 5-(4-methoxyphenyl)-1H-tetrazole (MO-PT) on mild steel was evaluated by quantum chemical calculations based on density functional theory (DFT) method at the B3LYP/6-31G(d,P) basis set level in order to investigate the relationship between their molecular and electronic structure and inhibition efficiency. The quantum chemical properties most relevant to their potential action as corrosion inhibitors such as EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), hardness (η), softness (S), the absolute electronegativity (χ), the fractions of electrons transferred (ΔN) and the electrophilicity index (ω) were calculated. The local reactivity has been analyzed through the Fukui function and condensed softness indices in order to compare the possible sites for nucleophilic and electrophilic attacks. The theoretical results obtained using DFT based reactivity indexes, were found to be consistent with the experimental outcomes.
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