Synthesis, Characterization, Crystal Structure, and DFT Study of 4-Bromo-2-(4,6-Dichloro-Phenylimino)-Phenol

The experimental crystal structure of a Schiff base compound 4-bromo-2-(4,6-dichloro-phenylimino)-phenol 1 is determined by single crystal X-ray diffraction and also characterized by FT-IR and 1 H NMR spectroscopy. The electronic structure in the gas phase is studied by density functional theory (DFT) calculations.The theoretical results have good agreement with the data obtained from the crystallographic analysis. In addition, theoretical configurations which refer to the title compound are relaxed and studied in terms of the combined analysis of HOMO-LUMO energy gap, total density of states (DOS), partial density of state (PDOS), overlap population density of state (OPDOS), molecular electrostatic potential (MEP), NMR spectra, and harmonic vibrational frequencies.