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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,* , 2, 1, 1 and 2
1 Education Faculty, Kafkas University, 36100 Kars, Turkey 2 Department of Chemistry, Kafkas University, 36100 Kars, Turkey
* Author to whom correspondence should be addressed.
Received: 7 April 2005 / Accepted: 21 August 2005 / Published: 25 August 2005
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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 1H-NMR; 13C-NMR; GIAO; NMR chemical shifts; 4; 5-dihydro-1H-1; 2; 4- triazol-5-ones; Schiff base; syntheses
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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.

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