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 experimental¹H and¹³C chemical shifts

Abstract:

3-Alkyl(aryl)-4-(4-methoxycarbonylbenzylidenamino)-4,5-dihydro-1H-1,2, 4-triazol-5-ones (2) reacted with acetic anhydride to afford the corresponding 1-acetyl-3-alkyl(aryl)-4-(4-methoxycarbonylbenzylidenamino)-4,5-dihydro-1H-1,2, 4-triazol-5-ones (3). Four newly synthesized compounds have been characterized by elemental analyses. 1R. 1H NMR, 13C NMR and UV spectral data. In addition, Isotropic 1H and 13C nuclear magnetic shielding constants of compounds 3 were obtained by the gauge-including-atomic- orbital (GIAO) method at the B3LYP density functional level. The geometry of each compound has been optimized using the 6-311G basis set. Theoretical values were compared to the experimental data.

Año de publicación:

2007

Keywords:

• Synthesis and GIAO NMR calculations

Fuente:

scopus