Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine

TANAK H., Alaman Ağar A., Buyukgungor O.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1048, ss.41-50, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1048
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.molstruc.2013.05.014
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.41-50
  • Anahtar Kelimeler: Schiff base, Density functional theory, Electronic absorption spectra, Non-linear optics, MEP, DENSITY-FUNCTIONAL THEORY, NONLINEAR-OPTICAL PROPERTIES, AB-INITIO CALCULATIONS, SCHIFF-BASE COMPLEXES, VIBRATIONAL FREQUENCIES, FT-RAMAN, EQUILIBRIUM GEOMETRIES, ANTIMICROBIAL ACTIVITY, ELECTRONIC-PROPERTIES, EXCITATION-ENERGIES
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The Schiff base compound (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the DFT can well reproduce the structure of the title compound. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement is determined with the experimental ones. The nonlinear optical properties are also addressed theoretically. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), and thermodynamic properties were performed at B3LYP/6-311++G(d,p) level of theory. (c) 2013 Elsevier B.V. All rights reserved.