title: 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.
abstract: 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.
authors.affiliation: Department of Chemistry, Kafkas University, 36100 Kars, Turkey. hyuksek98@yahoo.com
authors.forename: Haydar
authors.initials: H
authors.lastname: Yüksek
authors.forename: Ozlem
authors.initials: O
authors.lastname: Gürsoy
authors.forename: Ismail
authors.initials: I
authors.lastname: Cakmak
authors.forename: Muzaffer
authors.initials: M
authors.lastname: Alkan
mesh_terms: D000465:Algorithms; D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011522:Protons; D014230:Triazoles / Q000032:analysis* / Q000737:chemistry*
chemical_list: D002247:Carbon Isotopes; D011522:Protons; D014230:Triazoles