Document Detail

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.
MedLine Citation:
PMID:  15880480     Owner:  NLM     Status:  MEDLINE    
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.
Haydar Yüksek; Ozlem Gürsoy; Ismail Cakmak; Muzaffer Alkan
Publication Detail:
Type:  Comparative Study; Evaluation Studies; Journal Article; Validation Studies    
Journal Detail:
Title:  Magnetic resonance in chemistry : MRC     Volume:  43     ISSN:  0749-1581     ISO Abbreviation:  Magn Reson Chem     Publication Date:  2005 Jul 
Date Detail:
Created Date:  2005-06-07     Completed Date:  2005-08-23     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  9882600     Medline TA:  Magn Reson Chem     Country:  England    
Other Details:
Languages:  eng     Pagination:  585-7     Citation Subset:  IM    
Copyright Information:
Copyright 2005 John Wiley & Sons, Ltd
Department of Chemistry, Kafkas University, 36100 Kars, Turkey.
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MeSH Terms
Carbon Isotopes
Magnetic Resonance Spectroscopy / methods*
Models, Chemical*
Models, Molecular*
Molecular Conformation
Triazoles / analysis*,  chemistry*
Reg. No./Substance:
0/Carbon Isotopes; 0/Protons; 0/Triazoles

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