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Environment-induced stabilization of hydrogen-bonded dimers in crystal of lysine (5-methyl-1H-[1,2,4]triazol-3ylsulfanyl)-acetate

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Abstract

Crystal and molecular structure of lysine (5-methyl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetate was determined and intermolecular interactions between ions in crystal were investigated by quantum-chemical methods (MP2 and B3LYP-D). COSMO solvation method was used to account crystal field effects. While the gas-phase calculations significantly overestimate attraction between similarly charged and repulsion between oppositely charged ions, COSMO method provides results which are consistent with interaction energies estimated from AIM analysis of electron density distribution. Also, all hydrogen-bonded dimers found in crystal are intrinsically stable if modeled with COSMO method, contrary to gas phase calculations.

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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, Svetlava 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. Svetlava 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. Environment-induced stabilization of hydrogen-bonded dimers in crystal of lysine (5-methyl-1H-[1,2,4]triazol-3ylsulfanyl)-acetate. Struct Chem 23, 581–586 (2012). https://doi.org/10.1007/s11224-011-9893-x

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  • DOI: https://doi.org/10.1007/s11224-011-9893-x

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