The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide
Yazarlar (7)
Ondokuz Mayis University Faculty Of Science And Arts, Türkiye
Öğr. Gör. Nuray ÖZTÜRK
Ondokuz Mayis University Faculty Of Science And Arts, Türkiye
Ondokuz Mayis University Faculty Of Science And Arts, Türkiye
Sakarya Üniversitesi, Türkiye
Sakarya Üniversitesi, Türkiye
Sakarya Üniversitesi, Türkiye
Sakarya Üniversitesi, Türkiye
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayınlanan tam makale |
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy |
| Dergi ISSN | 1386-1425 Wos Dergi Scopus Dergi |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2014 |
| Cilt No | 120 |
| Sayı | 1 |
| Sayfalar | 323 / 331 |
| DOI Numarası | 10.1016/j.saa.2013.10.030 |
| 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 |
Science Direct
The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 69 |