Abstract
Five imidazole derivatives, 1-boc-imidazole (B1), 1-(trifluoroacetyl)imidazole (B2), 1-(2-hydroxyethyl)imidazole (B3), 1-(aminopropyl)imidazole (B4) and 1-ethylimidazole (B5) were analyzed for the structural, nonlinear optical, electronic and biological properties. The functional nature of the compounds were analyzed using vibrational spectra and Raman spectra and was compared with the scaled, simulated spectra obtained using the density functional theory using appropriate functional and basis set with diffused orbitals and are found to be close agreement. Relaxed potential energy scan predicts the stable conformers. Analysis of the outermost molecular orbitals gave their energy difference, aiding in the forecasting stability and other electronic properties. Time dependent density functional theory was used to analyze the electron excitation and de-excitation dynamics of these molecules and to predict the use of these molecules as effective UV photo sensitizers. This work further discusses in detail, the natural bond orbital (NBO) studies for intra molecular stabilization factors, molecular electrostatic potential (MEP) and hyperpolarizability calculations. Further molecular docking studies were conducted for the compounds with Glucanendo-1,6-beta-glucosidase and Protein-glutamatemethylesterase to predict their utility as potential inhibitors.
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•Spectral analysis, LHE and DSSC properties•Reactive sites are presented.•NLO properties, MEP and NBO.•Docking gives suitable results for further analysis.