Synthesis, molecular structure, FT-IR, FT-Raman and XRD spectroscopic investigations of (E)-1-(5-((4-bromophenyl)diazenyl)-2-hydroxyphenyl)ethanone: A comparative DFT study

Ağar E., ALVER Ö., Köroğlu A., Gümüş S., Kazak C.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1098, ss.84-91, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1098
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.molstruc.2015.06.008
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.84-91
  • Anahtar Kelimeler: Azo compounds, Bromophenyl, X-ray structure determination, Vibrational assignment, Density functional method, RAY CRYSTAL-STRUCTURE, CONFORMATIONAL-ANALYSIS, AZO DYES, ISOMERIZATION, AZOBENZENES, POLYESTER
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The (E)-2-acethyl-4-(4-bromophenyldiazenyl) phenol compound was synthesized and analysed by elemental analysis, single-crystal X-ray diffraction (XRD), FT-IR and FT-Raman spectroscopies. Furthermore, vibrational spectra of this compound have been assigned by using scaled quantum mechanical force field approximation from density functional method (B3LYP) with 6-31G(d) basis set. A well-agreement has been attained between the calculated and observed spectra. Moreover, NBO analysis indicates there are strong conjugate interactions inside the molecule. Apart from this, the single-crystal structure from X-ray study has showed that this compound has a strong intramolecular O-H center dot center dot center dot O hydrogen bond and pi - pi stacking. (C) 2015 Elsevier B.V. All rights reserved.