title: Experimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone.
abstract: 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° and the molecular energy profile was calculated from -180° to +180°. 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.
authors.affiliation: Department of Physics, Ondokuz Mayıs University, Samsun 55139, Turkey. yserap@omu.edu.tr
authors.forename: Serap
authors.initials: S
authors.lastname: Yazıcı
authors.forename: Ciğdem
authors.initials: C
authors.lastname: Albayrak
authors.forename: Ismail Erdem
authors.initials: IE
authors.lastname: Gümrükçüoğlu
authors.forename: Ismet
authors.initials: I
authors.lastname: Senel
authors.forename: Orhan
authors.initials: O
authors.lastname: Büyükgüngör
mesh_terms: D001391:Azo Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D004396:Coloring Agents / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics
chemical_list: C574425:(E)-1-(5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl)ethanone; D001391:Azo Compounds; D004396:Coloring Agents