Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods

Babu N. R., Subashchandrabose S., Padusha M. S. A., Saleem H., ERDOĞDU Y.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.120, ss.314-322, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 120
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2013.09.089
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.314-322
  • Anahtar Kelimeler: FT-IR, FT-Raman, TED, NBO, Furan, Hydrazone, VIBRATIONAL-SPECTRA, SCALING FACTORS, RAMAN, HYPERPOLARIZABILITIES, PHOTOCHEMISTRY, PREDICTION, IR
  • Gazi Üniversitesi Adresli: Hayır

Özet

The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1-phenylyinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV-Vis., Spectrometry. The B3LYP/6-311++G(d,p) level of optimization has been performed on the title compound. The conformational analysis was performed for this molecule, in which the cis and trans conformers were studied for spectral characterization. The recorded spectral results were compared with calculated results. The optimized bond parameters of FMPVH molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. The atomic charges were calculated and analyzed. (C) 2013 Elsevier B.V. All rights reserved.