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  • [ X ]
    Öğe
    Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol
    (2017) Uzun, Serap; Albayrak Kaştaş, Çiğdem; Büyükgüngör, Orhan; Şenel, Ismet
    In this work, molecular structure of (E)-2-Bromo-4-methoxy-6-[(p-tolylimino) methyl] phenol which is an o-hydroxy Schiff basederivative was characterized by X-ray single crystal diffraction, IR spectroscopy. In the quantum mechanical calculations, the densityfunctional theory (B3LYP) with 6-31G (d, p) was used to support our studies. According to the X-ray crystallographic data, it wasobserved that adopts the phenol-imine tautomeric form of the compound in solid state.The two possible tautomeric forms of the title compound were investigated using DFT method with B3LYP applying 6-31G(d,p) basis set. A relaxed potantial energy surface (PES) scan was performed based on the optimized geometry of the OH tautomericform and O–H bond distances were used as the redundant internal coordinate. PES scan process helped us for understand the effectsof transfer on the molecular geometry. At the same time, in this study, nonlinear optical properties (NLO) of the molecule wereinvestigated.
  • [ X ]
    Öğe
    X-ray and DFT Investigation of (E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl) phenol Compound
    (2018) Bektaş, Nur; Demircioğlu, Zeynep; Albayrak Kaştaş, Çiğdem; Büyükgüngör, Orhan
    (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.