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Crystal, molecular structure and tautomerism of (5-methyl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid

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Abstract

Molecular structure, relative stability of conformers, and tautomers of (5-methyl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid (MTSA) have been investigated by experimental (X-ray diffraction) and theoretical (B3LYP/aug-cc-pVDZ) methods. It was demonstrated that in the solid state MTSA exists in N1H tautomeric form. This tautomer is not the most stable in gas phase and its stabilization is provided by environment effects.

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Authors and Affiliations

  1. STC “Institute for Single Crystals”, National Academy of Science of Ukraine, 60 Lenina ave, Kharkiv, 61001, Ukraine

    Roman I. Zubatyuk, Svetlana V. Shishkina & Oleg V. Shishkin

  2. Zaporizhia State Medical University, 28 Mayakovsky ave., Zaporizhia, 69059, Ukraine

    Lyudmila I. Kucherenko & Ivan A. Mazur

Authors
  1. Roman I. Zubatyuk
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  2. Svetlana V. Shishkina
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  3. Lyudmila I. Kucherenko
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  4. Ivan A. Mazur
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  5. Oleg V. Shishkin
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Correspondence to Roman I. Zubatyuk.

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Zubatyuk, R.I., Shishkina, S.V., Kucherenko, L.I. et al. Crystal, molecular structure and tautomerism of (5-methyl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid. Struct Chem 19, 407–412 (2008). https://doi.org/10.1007/s11224-008-9295-x

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  • DOI: https://doi.org/10.1007/s11224-008-9295-x

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