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, vol.1136, pp.222-230, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1136
  • Publication Date: 2017
  • Doi Number: 10.1016/j.molstruc.2017.02.014
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.222-230
  • Keywords: 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 University Affiliated: Yes

Abstract

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.