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The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide   
Yazarlar
Necmi Dege
Ondokuz Mayis University Faculty of Science and Arts, Turkey
Öğr. Gör. Nuray ÖZTÜRK Öğr. Gör. Nuray ÖZTÜRK
Kırşehir Ahi Evran Üniversitesi, Türkiye
Hümeyra Bati
Ondokuz Mayis University Faculty of Science and Arts, Turkey
Nergin Günay
Sakarya Üniversitesi, Turkey
Davut Avci
Sakarya Üniversitesi, Turkey
Ömer Tamer
Sakarya Üniversitesi, Turkey
Yusuf Atalay
Sakarya Üniversitesi, Turkey
Özet
In this study, we reported a combined experimental and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide (C 13H11N3O3) 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. © 2013 Elsevier Ltd. All rights reserved.
Anahtar Kelimeler
Ab initio calculations | Electrostatic potential molecular surfaces | FT-IR and NMR | Nicotinic acid | X-ray diffraction
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Dergi ISSN 1386-1425
Makale Dili İngilizce
Basım Tarihi 01-2014
Cilt No 120
Sayı 1
Sayfalar 323 / 331
Doi Numarası 10.1016/j.saa.2013.10.030