title: The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide.
abstract: 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 1H and 13C FT-NMR, FT-IR and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2₁/c with a=6.2681(3) Å, b=16.5309(7) Å, c=12.4197(6) Å, α=90°, β=111.603(4)°, γ=90° 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) 1H and 13C 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.
authors.affiliation: Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Physics, 55139 Samsun, Turkey.
authors.forename: Necmi
authors.initials: N
authors.lastname: Dege
authors.affiliation: Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Chemistry, 55139 Samsun, Turkey.
authors.forename: Nuray
authors.initials: N
authors.lastname: Senyüz
authors.affiliation: Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Chemistry, 55139 Samsun, Turkey.
authors.forename: Hümeyra
authors.initials: H
authors.lastname: Batı
authors.affiliation: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54140 Sakarya, Turkey.
authors.forename: Nergin
authors.initials: N
authors.lastname: Günay
authors.affiliation: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54140 Sakarya, Turkey. Electronic address: davci@sakarya.edu.tr.
authors.forename: Davut
authors.initials: D
authors.lastname: Avcı
authors.affiliation: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54140 Sakarya, Turkey.
authors.forename: Ömer
authors.initials: Ö
authors.lastname: Tamer
authors.affiliation: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54140 Sakarya, Turkey.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Atalay
mesh_terms: D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009539:Nicotinic Acids / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity
chemical_list: D009539:Nicotinic Acids
keywords: Ab initio calculations; Electrostatic potential molecular surfaces; FT-IR and NMR; Nicotinic acid; X-ray diffraction