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Solvation State of Nicotinamide in Binary Solvents by 13C NMR Probing at Different Temperatures

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Abstract

Solvation state of pyridine-3-carboxamide (nicotinamide) was studied by means of different temperature nuclear magnetic resonance spectroscopy at different compositions of water–dimethyl sulfoxide solvent. The breaking of hydrogen bonds between heteronitrogen and water molecules takes place at X DMSO ~ 0.2–0.3 m.f. Changes in carboxamide substituent solvation consisting in the disappearance of water molecules occur at X DMSO ~ 0.4 m.f. The quantum chemical modeling of some nicotinamide solvates was performed along with NBO analysis and chemical shift calculations.

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Acknowledgments

The study was carried out in the framework of the State Task of the Ministry of Education and Science of the Russian Federation (project 2293) under the financial support of the Council on Grants of the President of the Russian Federation and RFBR (project 16-33-60017). The equipment of Joint Research Center “Upper Volga Regional Center of Physical and Chemical Research” was used. We thank Prof. G. I. Girichev for his help with quantum chemical calculations.

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Authors and Affiliations

  1. Research Institute of Thermodynamics and Kinetics of Chemical Processes, Ivanovo State University of Chemistry and Technology, Ivanovo, Russia

    V. V. Aleksandriiskii, G. A. Gamov, S. V. Dushina, V. A. Sharnin & M. N. Zavalishin

  2. Institute of Solution Chemistry, Russian Academy of Science, Ivanovo, Russia

    V. V. Aleksandriiskii & V. A. Sharnin

Authors
  1. V. V. Aleksandriiskii
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  2. G. A. Gamov
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  3. S. V. Dushina
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  4. V. A. Sharnin
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  5. M. N. Zavalishin
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Corresponding author

Correspondence to G. A. Gamov.

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Aleksandriiskii, V.V., Gamov, G.A., Dushina, S.V. et al. Solvation State of Nicotinamide in Binary Solvents by 13C NMR Probing at Different Temperatures. Appl Magn Reson 47, 349–359 (2016). https://doi.org/10.1007/s00723-016-0760-1

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  • DOI: https://doi.org/10.1007/s00723-016-0760-1

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