Experimental and density functional theory (DFT) studies on (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol

Yazici S., Albayrak Ç., Gümrükçüǒlu I., Şenel I., Büyükgüngör O.

Journal of Molecular Structure, cilt.985, sa.2-3, ss.292-298, 2011 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 985 Sayı: 2-3
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.molstruc.2010.11.009
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.292-298
  • Anahtar Kelimeler: Density functional theory (DFT), Diazenyl, Frontier molecular orbitals, Molecular Electrostatic potential (MEP), Nonlinear optical properties, X-ray analysis
  • Samsun Üniversitesi Adresli: Hayır

Özet

A suitable single crystal of (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol, formulated as C14H11N3O4, (I), reveals that the structure is adopted to its E configuration and molecules are linked by C̄H⋯O hydrogen bonds. The title compound which has been characterized by IR, UV and single crystal X-ray diffraction analysis at 150 K crystallizes in the monoclinic space group C 2/c with a = 12.8640(8) Å, b = 7.3264(3) Å, c = 26.9330(17) Å, α = 90°, β = 93.052(5)°, γ = 90°, 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° to +180°. 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. © 2010 Elsevier B.V. All rights reserved.