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Synthesis, crystal structure, computational chemistry studies and Hirshfeld surface analysis of two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol

Abstract In this study, two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol (I) and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol (II) are synthesized and characterized by XRD and UV–Vis spectroscopy. The presence of various intermolecular interactions and 2 D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All theoretical computations (NBO, FMOs, MEP, NP, MP, FF) were calculated by Density Functional Theory (DFT) at B3LYP level by using 6-311 G(d,p) basis set. The interactions between the title molecules and DNA bases were investigated by using the ECT (electrophilicity-based charge transfer) method.