Synthesis, Spectral and DFT Analysis of Novel Trifluoromethoxy based Oxadiazole

Abstract

In this study, we began by 5-bromo-2-(trifluoromethoxy)benzoic acid and successfully synthesized a novel compound, namely 2-(5-bromo-2-(trifluoromethoxy)phenyl)-5-(furan-2-yl)-1,3,4-oxadiazole. The structural characterization of the newly synthesized derivatives was confirmed using a combination of analytical techniques, proton nuclear magnetic resonance (¹H NMR), carbon-13 nuclear magnetic resonance (¹³C NMR), and infrared (IR) spectroscopy. Furthermore, the theoretical computation of 2-(5-bromo-2-(trifluoromethoxy)phenyl)-5-(furan-2-yl)-1,3,4-oxadiazole was conducted using Density Functional Theory (DFT) with the Becke, three-parameter, Lee-Yang-Parr (B3LYP) dicey functional and the 6-311+G(d,p) basis set.  Analysis was done on the computed values of geometric structural parameters, polarizability along with hyperpolarizability, nucleus-independent chemical shifts, NMR spectra, highest occupied as well as lowest unoccupied molecular orbitals, and Fourier transform infrared spectral data.