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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

Date

2018

Author

Tari, Gonca Ozdemir
Ceylan, Umit
Uzun, Serap
Agar, Erbil
Büyükgüngör, Orhan

Metadata

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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.

Source

Journal of Molecular Structure

Volume

1174

URI

https://doi.org/10.1016/j.molstruc.2018.04.005
https://hdl.handle.net/20.500.12712/11235

Collections

  • Scopus İndeksli Yayınlar Koleksiyonu [14046]
  • WoS İndeksli Yayınlar Koleksiyonu [12971]



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