15N NMR spectroscopic and theoretical GIAO-DFT studies for the unambiguous characterization of disubstituted 1,2,3-triazoles.
The 1,2,3-triazole ring has recently attracted a renewed interest as a structural scaffold with many applications in different fields. However, very often, the unambiguous assignment of the correct structure is not an easy task, and the development of robust characterization methodologies is needed. Herein, the three possible isomeric forms of disubstituted 1,2,3-triazole (1,4- or 1,5- or 2,4-disubstituted derivatives) have been characterized and distinguished by routine (1)H/(15)N gHMBC experiments at (15)N natural abundance. The calculated (GIAO-B3LYP/6-311++G**) (15)N NMR chemical shifts showed good agreement with the experimental values, further supporting their unambiguous structural characterization.
Department of Chemical and Biomolecular Nanotechnology, IQAC-CSIC, E-08034 Barcelona, Spain.
Miriam
M
Corredor
Jordi
J
Bujons
Àngel
À
Messeguer
Ignacio
I
Alfonso
D009682:Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D014230:Triazoles / Q000737:chemistry*
D014230:Triazoles