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Synthesis and GIAO NMR calculations for some new 4 5 dihydro 1H 1 2 4 triazol 5 one derivatives comparison of theoretical and experimental 1H and 13C chemical shifts    
Yazarlar
Prof. Dr. Haydar YÜKSEK
Kafkas Üniversitesi, Türkiye
Prof. Dr. Özlem GÜRSOY KOL
Kafkas Üniversitesi, Türkiye
Prof. Dr. İsmail ÇAKMAK
Kafkas Üniversitesi, Türkiye
Prof. Dr. Muzaffer ALKAN
Kafkas Üniversitesi, Türkiye
Özet
Four novel 3-alkyl(aryl)-4-(4-methoxycarbonylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (2) were synthesized by the reactions of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) with methyl 4-formylbenzoate and characterized by elemental analyses and IR, 1H NMR, 13C NMR and UV spectral data. In addition, isotropic 1H and 13C nuclear magnetic shielding constants of 2 were obtained by the gauge-including-atomic-orbital (GIAO) method at the B3LYP density functional level. The geometry of each compound was optimized using the 6-311G basis set.
Anahtar Kelimeler
NMR | H-1 NMR | C-13 NMR | GIAO | chemical shifts | 4,5-dihydro-1H-1,2,4-triazol-5-ones | Schiff base
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı MAGNETIC RESONANCE IN CHEMISTRY
Dergi ISSN 0749-1581
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 07-2005
Cilt No 43
Sayı 7
Sayfalar 585 / 587
Doi Numarası 10.1002/mrc.1591