Synthesis, Characterization, Crystal Structure, and DFT Study of 4-Bromo-2-(4,6-Dichloro-Phenylimino)-Phenol
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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 1H 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.
KeywordsSchiff base single crystal DFT calculation electronic structure NMR
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We thank the Sayad Shirazi Hospital, Golestan University of Medical Sciences, Gorgan, Iran. We also thank the Islamic Azad University (Gorgan Branch) as well as the Golestan University (GU) for partial support of this work.
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