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Issue 42, 2013
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15 N NMR spectroscopic and theoretical GIAO-DFT studies for the unambiguous characterization of disubstituted 1,2,3-triazoles

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Abstract

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 1H/15N gHMBC experiments at 15N natural abundance. The calculated (GIAO-B3LYP/6-311++G**) 15N NMR chemical shifts showed good agreement with the experimental values, further supporting their unambiguous structural characterization.

Graphical abstract: 15N NMR spectroscopic and theoretical GIAO-DFT studies for the unambiguous characterization of disubstituted 1,2,3-triazoles

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Publication details

The article was received on 03 Aug 2013, accepted on 09 Sep 2013 and first published on 09 Sep 2013


Article type: Paper
DOI: 10.1039/C3OB41587B
Citation: Org. Biomol. Chem., 2013,11, 7318-7325
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    15 N NMR spectroscopic and theoretical GIAO-DFT studies for the unambiguous characterization of disubstituted 1,2,3-triazoles

    M. Corredor, J. Bujons, À. Messeguer and I. Alfonso, Org. Biomol. Chem., 2013, 11, 7318
    DOI: 10.1039/C3OB41587B

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