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Structure of pyridoxine solvates in aqueous solution from quantum-chemical calculations and NMR spectroscopy

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Abstract

A geometric optimization is performed for the neutral, zwitterionic, and protonated forms of pyridoxine in vacuum and in water with a solvent within the polarizable continuum model (PCM). The structural parameters are optimized for pyridoxine complexes in the neutral and zwitterionic forms with 4-10 water molecules. An analysis is performed of how the number of molecules of the solvent set by the model affects the agreement between the calculated and experimental NMR spectra.

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Authors and Affiliations

  1. Ivanovo State University of Chemistry and Technology, Ivanovo, Russia

    G. A. Gamov, V. V. Aleksandriiskii & V. A. Sharnin

  2. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia

    V. V. Aleksandriiskii & V. A. Sharnin

Authors
  1. G. A. Gamov
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  2. V. V. Aleksandriiskii
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  3. V. A. Sharnin
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Correspondence to G. A. Gamov.

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Original Russian Text © 2017 G. A. Gamov, V. V. Aleksandriiskii, V. A. Sharnin.

Translated from Zhurnal Strukturnoi Khimii, Vol. 58, No. 2, pp. 293–299, February–March, 2017.

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Gamov, G.A., Aleksandriiskii, V.V. & Sharnin, V.A. Structure of pyridoxine solvates in aqueous solution from quantum-chemical calculations and NMR spectroscopy. J Struct Chem 58, 276–282 (2017). https://doi.org/10.1134/S0022476617020081

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  • DOI: https://doi.org/10.1134/S0022476617020081

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