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    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.
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    Öğe
    Experimental and density functional theory (DFT) studies on (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol
    (Elsevier, 2011) Yazici, Serap; Albayrak, Cigdem; Gumrukcuoglu, Ismail; Senel, Ismet; Buyukgungor, Orhan
    A suitable single crystal of (E)-2-Acetyl-4-(4-nitrophenyldiazerwl) phenol, formulated as C14H11N3O4, (I), reveals that the structure is adopted to its E configuration and molecules are linked by C-H center dot center dot center dot O hydrogen bonds. The title compound which has been characterized by IR, UV and single crystal X-ray diffraction analysis at 150K crystallizes in the monoclinic space group C 2/c with a= 12.8640(8) angstrom, b = 7.3264(3) angstrom, c = 26.9330(17) angstrom, alpha = 90 degrees, beta = 93.052(5)degrees, gamma = 90 degrees, Z = 7. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d, p) basis set. To acquire lowest- energy molecular conformation of the title molecule, the selected torsion angle is varied every 10 and molecular energy profile is calculated from -180 degrees to +180 degrees. Furthermore, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO) and thermodynamic properties for the title molecule are also described from the computational process. (c) 2010 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Experimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone
    (Pergamon-Elsevier Science Ltd, 2012) Yazici, Serap; Albayrak, Cigdem; Gumrukcuoglu, Ismail Erdem; Senel, Ismet; Buyukgungor, Orhan
    In this work, the azo dye, (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone, has been synthesized and characterized by IR. and X-ray single-crystal determination. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under the framework of the density functional theory (B3LYP) with 6-31G (d, p). To designate lowest energy molecular conformation of the title molecule, the selected torsion angle was varied every 10 degrees and the molecular energy profile was calculated from - 180 degrees to +180 degrees. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, and thermodynamic properties were described from the computational process. In addition to these calculations, we were investigated solvent effects on the nonlinear optical properties (NLO) of the title compound. (C) 2012 Elsevier B.V. All rights reserved.