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    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
    (E)–2–acetyl–4–(4–methoxyphenyldiazenyl) phenol: X–ray and DFT–calculated structure
    (2011) Yazici, Serap; Albayrak, Çiğdem; Gümrükçüoğlu, Ismail Erdem; Şenel, Ismet; Büyükgüngör, Orhan
    The crystal structure of the title compound, (E)-2-acetyl-4-(4-methoxyphenyldiazenyl) phenol, displays a trans configuration of the azo moiety as found for other azo (diazene) derivatives. The aromatic mean planes are nearly coplanar and the dihedral angle between the 2 aromatic rings is 3.04(8)◦ . The molecules, with strong intramolecular O–H. . . O hydrogen bonding, are linked by weak van der Waals interactions in the 3-dimensional network. The molecular geometry, determined using X-ray diffraction techniques, was also calculated with the density functional theory (DFT), employing the hybrid exchange-correlation functional B3LYP. Experimental and theoretical IR spectra of the compound were also calculated for comparison. The results of the experimental and theoretical calculations are compared in this study.