Demircioglu, Zeynep2025-03-232025-03-2320210022-28601872-8014https://doi.org/10.1016/j.molstruc.2021.131114https://hdl.handle.net/11486/6339In present study, title compound of (E)-2-(((3-chloro-4-methylphenyl)imino)methyl)-6-ethoxyphenol is successfully synthesized and characterized by single-crystal X-ray diffraction method, FT-IR, NMR and UV-Vis spectra. The theoretical optimized geometrical parameters, local and global chemical activity stud-ies are calculated by using the Density Functional Theory (DFT) with the B3LYP method at 6-311G(d,p) bases set. Hirshfeld surface analysis has been performed to study the nature of intermolecular interac-tions within the crystal structure. The charge transfer of title molecule with DNA bases have been ex-amined by electrophilic centered charge transfer (ECT) method. The molecular docking studies have been calculated to understand the nature of binding of the compound with dodecamer d(CGCGAATTCGCG)2 (PDB: 1BNA) and guanine-DNA (PDB: 4ENM). (C) 2021 Elsevier B.V. All rights reserved.eninfo:eu-repo/semantics/closedAccessX-ray diffraction methodDensity functional theory (DFT)Electrophilic centered charge transferMolecular dockingArticle124610.1016/j.molstruc.2021.1311142-s2.0-85111474075Q1WOS:000709588200003Q2