Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol

Publication date: Available online 7 April 2019Source: Journal of Molecular StructureAuthor(s): Zeynep Demircioğlu, Gökhan Kaştaş, Çiğdem Albayrak Kaştaş, René FrankAbstractIn the present work, the compound (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV–Vis) and single crystal X-ray diffraction techniques. The intermolecular contacts in the compound was examined by Hirshfeld surfaces (HS) and fingerprint plots (FP) using the X-ray diffraction data. For other properties of interest, the geometry of the compound has been optimized by using the density functional theory (DFT) at B3LYP/6-311G (d,p) level. Molecular electrostatic potential (MEP), Fukui function (FF), nonlinear optical properties (NLO) and natural bond orbital (NBO) analyses have been performed and the global reactivity parameters have been obtained. The interactions between the title molecule and DNA bases (such as adenine, cytosine, guanine, and thymine) were investigated by using the ECT (electrophilicity-based charge transfer) method and ΔN (charge transfer).
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research