Synthesis, crystal structures, spectroscopic analysis and DFT calculations of 2-ethoxy-1-naphtaldehyde and (E)-N-((2-ethoxynaphthalen-1-yl)methylene)-3-methylaniline

YILDIRIM M. H., YILDIRIM A. Ö., Macit M., Alaman Ağar A., Pasaoglu H., SOYLU M. S.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1118, ss.194-202, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1118
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.molstruc.2016.04.018
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.194-202
  • Anahtar Kelimeler: Schiff base, Ethoxynaphthaldehyde, Crystal structure, DFT, NLO, QUANTUM-CHEMICAL CALCULATIONS, NONLINEAR-OPTICAL PROPERTIES, MACROCYCLIC LIGAND DESIGN, SCHIFF-BASE LIGANDS, FT-IR, MOLECULAR-STRUCTURE, BIOLOGICAL-ACTIVITY, COMPLEXES, COPPER(II), TRANSITION
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

(E)-N-((2-ethoxynaphthalen-1-yl)methylene)-3-methylaniline has been synthesized and characterized by using single-crystal X-ray diffraction, FT-IR, UV Visible spectroscopy and computational methods. By using the same techniques, also for the first time, the 2-ethoxy-1-naphtaldehyde has been characterized. The molecular geometries, intra- and inter-molecular interactions of the compounds have been found by using X-ray crystallography. Characteristic infrared bands and the electronic bands have been discovered by experimental and theoretical IR and UV Vis. spectroscopy. The geometry optimizations and the calculations of IR frequencies have been performed by using the Gaussian type orbitals at Gaussian 09W and the Slater type orbitals at ADF2009.01 software. In addition, the Fukui functions have been calculated to reveal active sites of the compounds. Furthermore, non-linear optical properties and thermodynamic correlation functions have been theoretically found for a further study of the titled compounds. (C) 2016 Elsevier B.V. All rights reserved.