Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)

EVECEN M., TANAK H., Alaman Ağar A., Meral S., Özdemir N.

OPTIK, vol.228, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 228
  • Publication Date: 2021
  • Doi Number: 10.1016/j.ijleo.2020.166133
  • Journal Name: OPTIK
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, INSPEC
  • Keywords: Schiff bases, Crystal, Vibrational, DFT, UV-Vis, NLO
  • Ondokuz Mayıs University Affiliated: Yes


A novel Schiff base compound (E)-N-((2-iodophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized. The structural characterization of Schiff base compound are confirmed by single crystal X-ray, FT-IR, and UV-vis techniques. The theoretical calculations were obtained by aid of the HF, DFT/B3LYP and WB97X-D methods with the LANL2DZ basis set. The electronic properties and vibrational frequencies in the ground state were investigated same levels of theory. The UV-vis experimental results are compared to the calculated TD-DFT and TD-HF results. The NLO properties have been predicted using same calculations and compared with urea molecule. Results indicate that compound is a good candidate as NLO material.