Experimental and Theoretical Approach: Local and Global Chemical Activity, Charge Transfer Method with DNA Bases, Spectroscopic, Structural and Electronic Properties of (E)-2-(((4-Fluorophenyl)imino)methyl)-4-Methoxyphenol

Abstract

(E)-2-(((4-fluorophenyl)imino) methyl)-4-methoxyphenol compound was synthesized and characterized using FT-IR, UV–Vis, NMR and X-ray diffraction method. Hirshfeld surface analysis was used to show surface contours and two-dimensional fingerprint plots have been used to analyse intermolecular interactions. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31G(d,p) basis set. The UV–Vis spectra of the title compund was computed using the Time-Dependent DFT method in DMSO solution phase. 1H and 13C NMR chemical shifts have been calculated with GIAO approximation. In theoretical calculations we obtained detailed information about electrophilic and nucleophilic nature, local and global chemical activity studies. Accordingly, global (FMOs, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated. Also, the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and ΔN (charge transfer) for investigating the charge transfer and electrophilic & nucleophilic nature. © 2019 Elsevier B.V.