XRD, FTIR, H-1 NMR, C-13 NMR and UV spectroscopic and computational studies of [3-(hydroxyimino)butan-2-ylidene]furan-2-carbohydrazide

Kurnaz P., YÜKSEKTEPE ATAOL Ç., Batı H., Buyukgungor O.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.634, no.1, pp.61-72, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 634 Issue: 1
  • Publication Date: 2016
  • Doi Number: 10.1080/15421406.2016.1177904
  • Journal Name: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.61-72
  • Keywords: Single crystal, Hydrazone, Furan, Oxime, DFT, Energy gap, TRANSITION-METAL-COMPLEXES, CRYSTAL-STRUCTURE, NICKEL(II), HYDRAZONE, DENSITY, POLYMERIZATION, DERIVATIVES, EXTRACTION, NORBORNENE, LIGAND
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

[3-(hydroxyimino)butan-2-ylidene]furan-2-carbohydrazide (1) has been synthesized and characterized by IR, 1H NMR, 13C NMR, UV/vis and X-ray diffraction. In addition to the experimental studies, the optimized structure, vibrational parameters, chemical shifts, thermodynamic properties, ionization energy, electron affinity, electronegativity, global chemical hardness and chemical softness of the molecule have been investigated by using DFT with B3LYP/6.311G(d, p) and PBEPBE/6.311G(d, p) basis sets. HOMO and LUMO energies were calculated by TD-DFT approach in two different solvents. The experimental results of the compound have been compared with theoretical results and it is found to show good agreement with calculated values.