Synthesis and GIAO NMR Calculations for Some Novel 4 Heteroarylidenamino 4 5 dihydro 1H 1 2 4 triazol 5 one Derivatives Comparison of Theoretical and Experimental 1H and 13C Chemical Shifts
Yazarlar (4)
Prof. Dr. Haydar YÜKSEK Kafkas Üniversitesi, Türkiye
Prof. Dr. İsmail Çakmak Sabancı Üniversitesi, Türkiye
Dr. Öğr. Üyesi Sibel SADİ YILMAZ Kafkas Üniversitesi, Türkiye
Prof. Dr. Muzaffer ALKAN Kafkas Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Int. J. Mol. Sci., (Q2) | ||
| Dergi ISSN | 1422-0067 Dergi Bilgileri (2005) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2005 |
| Cilt / Sayı / Sayfa | – / 6 / 219–229 | DOI | – |
| Makale Linki | https://www.mdpi.com/1422-0067/6/6/219 | ||
| UAK Araştırma Alanları |
Fen Bilgisi Eğitimi
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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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