Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N '-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide

Boukabcha N., Djafri A. A., Megrouss Y., Tamer O., Avci D., Tuna M., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1194, ss.112-123, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1194
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.molstruc.2019.05.074
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.112-123
  • Anahtar Kelimeler: Crystal structure, Quinoline, FT-IR, NMR, DFT, DENSITY-FUNCTIONAL THEORY, X-RAY-DIFFRACTION, MOLECULAR-STRUCTURE, NLO PROPERTIES, SPECTRAL CHARACTERIZATION, EFFICIENT IMPLEMENTATION, ELECTRONIC-STRUCTURE, VIBRATIONAL-SPECTRA, NBO ANALYSIS, HOMO-LUMO
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

New organic compound of (Z) -N'- (2, 4-dinitrobenzylidene) -2- (quinolin-8-yloxy) acetohydrazide (DBQA) was synthesized for the first time and its structural characterization was performed by single crystal X-ray diffraction method. The compound crystallizes in the triclinic system with space group P-1. The spectroscopic characterization was also performed by the applying of FT-IR, UV-Vis, H-1 and C-13 NMR spectroscopies. In order to support experimental results, density functional theory (DFT) calculations have been performed using B3LYP functionnal with 6-311++G(d, p) basis set. All of the obtained theoretical results are in a perfect agreement with the experimental ones. Furthermore, nonlinear optical (NLO) behavior of DBQA has been investigated by determining of electric dipole moment (mu), polarizability (alpha) and hyperpolarizability (beta) using the same basis set. Finally, the molecular electrostatic potential (MEP) surface of DBQA molecule was simulated and discussed. (C) 2019 Elsevier B.V. All rights reserved.