The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule investigated by a joint spectroscopic and quantum chemical calculations
Yazarlar (5)
Halil Gökce Giresun Üniversitesi, Türkiye
Doç. Dr. Onur AKYILDIRIM Kafkas Üniversitesi, Türkiye
Semiha Bahçeli
Süleyman Demirel Üniversitesi, Türkiye
Süleyman Demirel Üniversitesi, Türkiye
Prof. Dr. Haydar YÜKSEK Kafkas Üniversitesi, Türkiye
Özlem Gürsoy Kol Kafkas Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2014 |
| Cilt / Sayı / Sayfa | 1056 / 1 / 273–284 | DOI | 10.1016/j.molstruc.2013.10.044 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286013008909 | ||
| Özet |
| In this study, the synthesis, spectroscopic (FT-IR, micro-Raman and UV–Vis) investigations and antioxidant activity of 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule have been verified. The quantum chemical computations (molecular structure, vibrational frequencies, electronic absorption maximum wavelengths in gas phase and ethanol solvent, HOMO–LUMO, molecular electrostatic potential (MEP) and natural bond orbital (NBO) analyses, nonlinear optical (NLO) and thermodynamic properties and atomic charges of the title compound have been performed using the DFT/B3LYP method with 6-31G(d) basis set. The energetic behavior of title molecule in different solvent media was investigated at the B3LYP/6-31G(d) level by using the integral equation formalism polarizable continuum model (IEFPCM). A comparison between the calculated … |
| Anahtar Kelimeler |
| 1,2,4-Triazole derivatives | Antioxidant | DFT method | NBO | NLO | Vibrational and UV-Vis spectroscopies |
Science Direct
The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule investigated by a joint spectroscopic and quantum chemical calculations
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