XRD, FTIR, 1H NMR, 13C NMR and UV spectroscopic and computational studies of [3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide. (23rd July 2016)

• Record Type: Journal Article
• Authors: Kurnaz, Pelin; Ataol, Cigdem Yuksektepe; Bati, Humeyra; Buyukgungor, Orhan
• Is Part Of: Molecular crystals and liquid crystals. Volume 634(2016)
• Page Start: 61
• Page End: 72
• Publication Date: 2016-07-23
• Subjects: Single crystal -- Hydrazone -- Furan -- Oxime -- DFT -- Energy gap; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2016.1177904
• Languages: English
• ISSNs: 1542-1406

Abstract

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.