Int. J. Mol. Sci. 2005, 6(6), 219-229; doi:10.3390/i6060219
Article

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 1Hand 13C- Chemical Shifts

1,* email, 2, 1, 1 and 2
Received: 7 April 2005; Accepted: 21 August 2005 / Published: 25 August 2005
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: 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 gaugeincluding-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.
Keywords: 1H-NMR; 13C-NMR; GIAO; NMR chemical shifts; 4; 5-dihydro-1H-1; 2; 4- triazol-5-ones; Schiff base; syntheses
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MDPI and ACS Style

Yüksek, H.; Cakmak, I.; Sadi, S.; Alkan, M.; Baykara, H. 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 1Hand 13C- Chemical Shifts. Int. J. Mol. Sci. 2005, 6, 219-229.

AMA Style

Yüksek H, Cakmak I, Sadi S, Alkan M, Baykara H. 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 1Hand 13C- Chemical Shifts. International Journal of Molecular Sciences. 2005; 6(6):219-229.

Chicago/Turabian Style

Yüksek, Haydar; Cakmak, Ismail; Sadi, Sibel; Alkan, Muzaffer; Baykara, Haci. 2005. "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 1Hand 13C- Chemical Shifts." Int. J. Mol. Sci. 6, no. 6: 219-229.

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