The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide

DEGE N., Senyuz N., Batı H., Gunay N., AVCI D., Tamer O., ...Daha Fazla

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.120, ss.323-331, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 120
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2013.10.030
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.323-331
  • Anahtar Kelimeler: Nicotinic acid, X-ray diffraction, FT-IR and NMR, Ab initio calculations, Electrostatic potential molecular surfaces, NONLINEAR-OPTICAL PROPERTIES, 1ST HYPERPOLARIZABILITY, SOLVENT DEPENDENCE, DFT CALCULATIONS, COMPLEXES, POLARIZABILITIES, CHROMOPHORES, CRYSTAL, ENERGY, ALPHA
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In this study, we reported a combined experimental and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide (C13H11N3O3) molecule. The title compound was prepared and characterized by H-1 and C-13 FT-NMR, FT-IR and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2(1)/c with a = 6.2681(3) angstrom, b = 16.5309(7) angstrom, c= 12.4197(6) angstrom, alpha = 90 degrees, beta = 111.603(4)degrees, gamma = 90 degrees and Z = 4. In addition, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO), continuous set of gauge transformations (CSGT), individual gauges for atoms in molecules (IGAIM) H-1 and C-13 NMR chemical shift values, natural bond orbital (NBO), nonlinear optical (NLO) and HOMO-LUMO analyses, molecular electrostatic potentials (MEPs) and thermodynamic properties of the title compound in the ground state were investigated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p). Besides, the hardness and electronegativity parameters were obtained from HOMO and LUMO energies. Obtained results indicate that there is a good agreement between the experimental and theoretical data. (C) 2013 Elsevier B.V. All rights reserved.