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Stereochemistry and tautomerism of silicon-containing 1,2,3-triazole: ab initio and NMR study

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Abstract

In this paper, an approach is proposed for determining the ratio of prototropic annular tautomers of organosilicon 1,2,3-triazoles, which are hardly experimentally determined in solution by NMR technique. The comparison of experimental and calculated (at the CCSD level) NMR chemical shifts allows the predominant tautomer in the equilibrium mixture to be determined.

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Acknowledgments

This work was performed using the analytical equipment and computational facilities of the Baikal Centre for Collective Use of the SB RAS.

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Authors and Affiliations

  1. A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033, Irkutsk, Russia

    Valentin A. Semenov, Lyudmila I. Larina & Maria M. Demina

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  1. Valentin A. Semenov
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  2. Lyudmila I. Larina
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  3. Maria M. Demina
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Correspondence to Valentin A. Semenov.

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Semenov, V.A., Larina, L.I. & Demina, M.M. Stereochemistry and tautomerism of silicon-containing 1,2,3-triazole: ab initio and NMR study. Struct Chem 31, 1927–1933 (2020). https://doi.org/10.1007/s11224-020-01570-4

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  • DOI: https://doi.org/10.1007/s11224-020-01570-4

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