Vibrational spectroscopic and thermo dynamical property studies, Fukui functions, HOMO-LUMO, NLO, NBO and crystal structure analysis of a new Schiff base bearing phenoxy-imine group

CEYLAN Ü., ÇAPAN A., YALÇIN Ş., SÖNMEZ M., AYGÜN M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1136, ss.222-230, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1136
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.molstruc.2017.02.014
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.222-230
  • Anahtar Kelimeler: Single crystal, Fukui function, Spectral analysis, DFT, QUANTUM-CHEMICAL CALCULATIONS, FT-IR, MOLECULAR-STRUCTURE, RAMAN, COMPLEXES, DENSITY, NI(II), CU(II), NMR, SPECTRA
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

This study covers the synthesis, structural characterization by experimental FT-IR, H-1 NMR and C-13 NMR, UV-Vis and single crystal XRD and comparison with theoretical calculations of a Schiff base compound bearing phenoxy group, C34H28N2O4 by using the DFT method 6-311G(d,p) basis set. The molecular geometry, the dipole moments, electrostatic potential, vibrational frequencies, HOMO-LUMO energy were calculated. NBO, NLO, thermodynamic properties and Fukui function were studied. In this work, theoretical values show good agreement with experimental values. (C) 2017 Elsevier B.V. All rights reserved.