Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV-VIS), chemical reactivity and biological examinations of Ketorolac.

Ketorolac [(±)-5-Benzoyl-2, 3-dihydro-1H-pyrrolizine-1-carboxylic acid] have been investigated by experimental FTIR, FT-Raman, NMR and UV–Visible spectroscopy. The optimized molecular geometry and vibrational wave numbers were calculated by DFT combined B3LYP/6–311++G (d, p) basis set. The detailed vibrational assignments were carried out using VEDA program. Theoretical UV–Vis absorption spectrum was obtained in water using TD-DFT method. To determine the frontier molecular orbital energy gap and to confirm the electronic transition properties of the title molecule, the donor-acceptor (HOMO-LUMO), and for the intra molecular interactions NBO were studied. In order to get the precise chemical structure (shape and size) and reactivity, topology analyses were carried out. Further, the Non-Linear Optical (NLO) properties such as dipole moment, total linear and first order hyper polarizabilities have been studied to reveal the NLO nature. Also thermodynamic propertiess with respect to temperature were calculated. Considering the biological importance, pharmacological molecular descriptors have been computed. The anti inflammatory activity of the title compound docked into the active sites of the target protein was studied from docking parameters. Image 1 • Structural parameters were obtained by DFT-B3LYP method with higher basis set. • Comprehensive spectral analyses such as FTIR, FT-Raman, NMR and UV–Visible were reported. • Topology analyses on the surface of the title compound were carried out. • Charge transfer within molecule and chemical reactivity were reported. • Biological activity was revealed by molecular docking study. [ABSTRACT FROM AUTHOR]