Synthesis, spectroscopic (FT-IR, UV-Vis), experimental (X-Ray) and theoretical (HF/DFT) study of: (E)-2-Chloro-N-((4-nitrocyclopenta-1,3-dienyl)methylene)benzenamine

Özdemir Tarı G., CEYLAN Ü., UZUN S., Ağar E., Buyukgungor O.

JOURNAL OF MOLECULAR STRUCTURE, vol.1174, pp.18-24, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1174
  • Publication Date: 2018
  • Doi Number: 10.1016/j.molstruc.2018.04.005
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.18-24
  • Keywords: X-ray diffraction, Schiff base, Fr-IR and UV-Vis spectral analysis, DENSITY-FUNCTIONAL THEORY, SCHIFF-BASES, CRYSTAL-STRUCTURE, VIBRATIONAL-SPECTRA, MOLECULAR-STRUCTURE, DFT CALCULATIONS, HOMO-LUMO, RAMAN, NBO, APPROXIMATION
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

A new Schiff base, (E)-2-chloro-N-((4-nitrocyclopenta-1,3-dienyl)methylene)benzenamine, C11H7ClN2O2S has been synthesized and structurally characterized by spectroscopy methods. The computational calculations were done at HF and DFT/B3LYP/B3PW91 and PBEPBE levels with 6 -311++G(d,p) basis set. The FT-IR and UV-Vis spectra have been calculated theoretically using the same methods and are compared with the experimental spectra. These comparisons indicated that the calculated results are in agreement with the experimental data. In addition, electronic and optical properties of the title compound are investigated based on theoretical calculations. (C) 2018 Elsevier B.V. All rights reserved.