ABSTRACT
FT-Raman and FT-IR spectra were recorded for1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol (MTPN) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, IR and the Raman scattering intensities were computed using DFT/6-311++G (d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the IR and Raman spectra, based on the TED of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated. The intra-molecular charge transfer was calculated by means of NBO. Hyperconjugative interaction energy was more during the π-π(∗) transition. Energy gap of the molecule has been found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable.
Subject(s)
Pyrrolidines/chemistry , Thiadiazoles/chemistry , Methylation , Models, Molecular , Molecular Conformation , Quantum Theory , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , ThermodynamicsABSTRACT
The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N'-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO's) and its energy gap were studied. The first order hyperpolarizability (ß0) and related properties (ß, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory.
Subject(s)
Benzylidene Compounds/chemistry , Hydrazines/chemistry , Hydrazones/chemistry , Fourier Analysis , Models, Molecular , Molecular Structure , Quantum Theory , Spectrophotometry, Ultraviolet , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , StereoisomerismABSTRACT
Rinderpest antibodies were demonstrated in 37 per cent of 2400 sheep and 29.5 per cent of 1000 goats in the southern states of India by the avidin-biotin enzyme linked immunosorbent assay technique. This technique, besides quantifying rinderpest antibodies, has provided a simple method for the differentiation of positive and negative serum samples on the basis of the development of a pink colour, a great advantage in the screening of large numbers of sera for field epidemiological studies. The presence of the antibodies in apparently healthy small ruminants is of great significance in the context of the control of rinderpest in India.
