Synthesis, Structural Study, Spectral Investigations, Hirshfeld Surface Analysis, and DFT Calculations of (E)-1-(2-bromobenzylideneamino)- 5-(4-methylbenzoyl)-4-p-Tolylpyrimidin- 2(1H)-One (BAMTP)

Abstract

In this work, a novel pyrimidine derivative, (E)-1-(2-bromobenzylideneamino)-5-(4-methylbenzoyl)-4-p-tolylpyrimidin-2(1H)-one (BAMTP) is synthesized from 1-amino-5-(4-methylbenzoyl)-4-p-tolylpyrimidin-2(1H)-one and 2-bromobenzaldehyde in ethanol. The crystal structures of the BAMTP are solved by single-crystal diffraction data (SCXRD). The crystal packing behavior and intermolecular interactions are examined using Hirshfeld surface analysis, 2D fingerprint plots, and an energy framework. The spectral characteristics of BAMTP are investigated and compared with DFT results. HOMO–LUMO and NBO energies, and molecular electrostatic potential surface are studied.