DFT, FT-IR, FT-Raman and NMR studies of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles


Kinali S., Demirci S., ÇALIŞIR Z., KURT M., ATAÇ A.

JOURNAL OF MOLECULAR STRUCTURE, cilt.993, ss.254-258, 2011 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 993
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.molstruc.2011.02.009
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.254-258
  • Anahtar Kelimeler: Azo dyes, Pyrazole, Vibrational spectra, DFT, AZO DYES, ABSORPTION-SPECTRA, DERIVATIVES
  • Gazi Üniversitesi Adresli: Evet

Özet

We present a detailed analysis of the structural and vibrational spectra of some novel azo dyes. 2-(Substituted phenylazo)malononitriles were synthesized by the coupling reaction of the diazonium salts, which were prepared with the use of various aniline derivatives with malononitrile, and then 4-(substituted phenylazo)-3,5-diamino-1H-pyrazole azo dyes were obtained via the ring closure of the azo compounds with hydrazine monohydrate. The experimental and theoretical vibrational spectra of azo dyes were studied. The structural and spectroscopic analysis of the molecules were carried out by using Becke's three-parameters hybrid functional (B3LYP) and density functional harmonic calculations. The (1)H nuclear magnetic resonance (NMR) chemical shifts of the azo dye molecules were calculated using the gauge-invariant-atomic orbital (GIAO) method. The calculated vibrational wavenumbers and chemical shifts were compared with the experimental data of the molecules. (C) 2011 Elsevier B.V. All rights reserved.