Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1,3,4 oxadiazole derivative

Abstract

1,3,4 oxadiazoles and their derivatives exhibit significant biological properties like anti-tumor, anti-fungal, anti-bacterial, analgesic, and anti-inflammatory activities. The title compound, N-(2-bromophenyl)-5-phenyl-1,3,4-oxadiazole-2-amine was synthesized in good yield. The product was characterized by spectroscopic techniques (1H NMR, UV–Vis). The crystal structure of the compound was established by single crystal X-ray diffraction study. The compound crystallizes in the monoclinic crystal system in the space group P21/c. Prediction model (2D fingerprint model and Hirshfeld surface) was performed to understand the intermolecular interactions responsible for molecular packing and the strength of molecular packing in the crystal. From the 3D molecular energy frameworks, the total interaction energy was calculated. Further, DFT calculations were performed to correlate the results with experimental results. The static and dynamic linear polarizability (α), first dipole hyperpolarizability (β), and second dipole hyperpolarizability (γ) were calculated using DFT/B3LYP method.