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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

✍ Scribed by Haydar Yüksek; Ozlem Gürsoy; Ismail Cakmak; Muzaffer Alkan

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
85 KB
Volume
43
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

Four novel 3‐alkyl(aryl)‐4‐(4‐methoxycarbonylbenzylidenamino)‐4,5‐dihydro‐1__H__‐1,2,4‐triazol‐5‐ones (2) were synthesized by the reactions of 3‐alkyl(aryl)‐4‐amino‐4,5‐dihydro‐1__H__‐1,2,4‐triazol‐5‐ones (1) with methyl 4‐formylbenzoate and characterized by elemental analyses and IR, ^1^H NMR, ^13^C NMR and UV spectral data. In addition, isotropic ^1^H and ^13^C 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. Copyright © 2005 John Wiley & Sons, Ltd.

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