Synthesis and structural characterization of (E)-N '-((Pyridin-2-y1)Methylene) benzohydrazide by X-ray diffraction, FT-IR, FT-Raman and DF'T methods


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

JOURNAL OF MOLECULAR STRUCTURE, vol.1072, pp.84-93, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1072
  • Publication Date: 2014
  • Doi Number: 10.1016/j.molstruc.2014.04.060
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.84-93
  • Keywords: FT-IR, FT-Raman, TED, NBO, MEP, SPECTRA, HYDRAZONES
  • Gazi University Affiliated: No

Abstract

The (E)-N'-((Pyridin-2-yl)methylene)benzohydrazide (PMBH) was synthesized and its structural characterization was made by the X-ray diffraction method. The spectral investigations such as FT-IR, FF-Raman and UV-Visible spectra were carried out. The recorded X-ray diffraction bond parameters were compared with theoretical values calculated at B3LYP/6-311++G (d, p) level of theory. The observed spectral results were compared with the computed wavenumber. The vibrational assignments were carried out by the total energy distribution (TED) method. The first order hyperpolarizability, intra-molecular charge transfer and band gap energy were studied using B3LYP/6-311++G (d, p) calculation. The electronic transition was studied using UV-Visible spectrum and the observed values were compared with the theoretical values. The electrostatic potential surface of the title molecule was also analyzed using the same level of basis set. (C) 2014 Elsevier B.V. All rights reserved.