Synthesis and GIAO NMR Calculations for Some Novel 1-Acetyl-4-arylidenamino-4, 5-dihydro-1H-1, 2, 4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1H and …
Yazarlar (5)
ÖZLEM GÜRSOY
İSMAİL ÇAKMAK
HACİ BAYKARA
Prof. Dr. Muzaffer ALKAN Kafkas Üniversitesi, Türkiye
HAYDAR YÜKSEK
| Makale Türü | Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | ASIAN JOURNAL OF SPECTROSCOPY | ||
| Makale Dili | – | Basım Tarihi | 01-2007 |
| Cilt / Sayı / Sayfa | 11 / 6 / 219–229 | DOI | – |
| Makale Linki | https://avesis.ktu.edu.tr/yayin/691a407d-d4e1-4fba-a0c0-7b5056ac9484/synthesis-and-giao-nmr-calculations-for-some-novel-1-acetyl-4-arylidenamino-4-5-dihydro-1h-1-2-4-triazol-5-one-derivatives-comparison-of-theoretical-and-experimental-1h-and-13c-chem | ||
| UAK Araştırma Alanları |
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| Özet |
| 3-Alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) reacted with 5-methylfuran-2-carboxyaldehyde to afford the corresponding 3-alkyl(aryl)-4-(5-methyl-2-furylmethylenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (2). Four newly synthesized compounds have been characterized by elemental analyses, IR, 1H-NMR, 13C-NMR and UV spectral data. In addition, isotropic 1H- and 13C-nuclear magnetic shielding constants of compounds 3 were calculated by employing the direct implementation of the gauge-including-atomic-orbital (GIAO) method at the B3LYP density functional and HF levels of the theory. The geometry of each compound has been optimized using a 6-311G basis set. Nuclear shielding constants were also calculated by using 6-311G basis set. Theoretical values are compared to the experimental data. |
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