Bektaş, NurDemircioğlu, ZeynepAlbayrak Kaştaş, ÇiğdemBüyükgüngör, Orhan2025-03-232025-03-2320182146-49872146-7277https://search.trdizin.gov.tr/tr/yayin/detay/321985https://hdl.handle.net/11486/4037(E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl)phenol was investigated by experimental and theoretical methodologies. The solidstate molecular structure was determined by X-ray diffraction method. All theoretical calculations were performed by density functionaltheory (DFT) method by using B3LYP/6-31G(d,p) basis set. The titled compound showed the preference of enol form, as supportedby X-ray diffraction method. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms fortitle compound. Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogenbond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis(NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained withorbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are alsoexamined.eninfo:eu-repo/semantics/openAccessKimyaAnalitikKimyaUygulamalıKimyaOrganikKimyaTıbbiKimyaİnorganik ve NükleerX-ray and DFT Investigation of (E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl) phenol CompoundArticle82454461321985