Synthesis, characterization and computational studies of 4-[(Pyridine-3-carbonyl)-hydrazonomethyl]-benzoic acid
Yazarlar (4)
Doç. Dr. Füreya Elif ÖZTÜRKKAN Kafkas Üniversitesi, Türkiye
Doç. Dr. Güventürk UĞURLU Kafkas Üniversitesi, Türkiye
Doç. Dr. Erbay KALAY Kafkas Üniversitesi, Türkiye
Prof. Dr. Hacali NECEFOĞLU Kafkas Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q4) | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2020 |
| Cilt / Sayı / Sayfa | 1215 / 1 / 128247–0 | DOI | 10.1016/j.molstruc.2020.128247 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S002228602030572X | ||
| Özet |
| A new hydrazone derivative compound, 4-[(Pyridine-3-carbonyl)-hydrazonomethyl]-benzoic acid, C 15 H 11 N 3 O, was obtained and characterized by 1 H NMR, 13 C NMR and UV–Vis, FT-IR and FT-Raman spectroscopy techniques. Molecular geometry, vibrational wavenumbers, frontier molecular orbital and non-linear optical (NLO) property of the title compound were calculated using ab initio Hartree-Fock (HF) and Density Functional Theory (DFT), employing B3LYP functional at 6–311++ G (d, p) basis set. 1 H and 13 C NMR chemical shifts were calculated by using the gauge in dependent atomic orbital (GIAO) method at the HF and B3LYP methods with different basis sets. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were obtained from DFT LSDA methods with 6–311++ G (d, p) basis set. The NLO behaviour of the title compound has been … |
| Anahtar Kelimeler |
| Aroylhydrazones | Hyperpolarizability | Molecular geometry | Nicotinohydrazides | NLO |
Science Direct
Synthesis, characterization and computational studies of 4-[(Pyridine-3-carbonyl)-hydrazonomethyl]-benzoic acid
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 13 |
| Web of Science | 11 |
| Scopus | 8 |