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Structural, vibrational, electronic and chemical analyses of five pharmaceutically important organic compounds were carried out both experimentally and theoretically. The FT-IR, FT-Raman, FT-NMR and UV-Visible spectra of the compounds are recorded in their prescribed ranges and the values are compared with the theoretically predicted values. The structural changes causing suitable Physico-chemical properties for making pharmaceutical activity was completely interpreted by observing the energy transitions among frontier molecular orbitals. The experimental NMR spectra and their comparison with the computed values throw much light on the background theory of the methods and basis sets and also on the dynamical nature of the molecules, with their extreme sensitiveness toward every substitution made in these molecules. Various useful inferences and observations made on five chemical compounds in the present research work ensured the reliability to use and recommended to promote the utility of these compounds in biomedical fields, particularly in pharmaceutical industry.