Skip to main content
SpringerLink
Log in

Quantum-chemical simulation of the synthesis of structural fragments of humic substances analogs

  • Published:
Russian Journal of General Chemistry Aims and scope Submit manuscript

Abstract

Semiempirical calculations by the PM3 method were used to optimize the structural fragments of the precursors of synthetic humic and fulvic acids. Changes in the thermodynamic parameters (enthalpy of formation, entropy, and Gibbs energy) were determined and a conclusion was drowm if the postulated processes are thermodynamically possible.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Laub, R.J., US Patent 5945446, 1999.

  2. Galagan, R.L. and Litvin, V.A., UA Patent 94989, 2011.

  3. Litvin, V.A., Galagan, R.L., and Minaev, B.F., Russ. J. Appl. Chem., 2012, vol. 85, no. 2, p. 296.

    Article  CAS  Google Scholar 

  4. Haines, A.H., Methods for the Oxidation of Organic Compounds: Alkanes, Alkenes, Alkynes, and Arenes, London: Academic, 1985. Translated under the title Metody okisleniya organicheskikh soedinenii, Moscow: Mir, 1988, p. 215.

    Google Scholar 

  5. Galagan, R.L., UA Patent 78162, 2007.

  6. Sergeev, V.A., Shitikov, V.K., and Grigor’eva, L.G., Russ. Chem. Rev., 1976, vol. 45, no. 10, p. 946.

    Article  Google Scholar 

  7. Stewart, J.J.P., J. Comput. Chem., 1989, vol. 10, no. 2, p. 209.

    Article  CAS  Google Scholar 

  8. Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., SuS, J., Windus, T.L., Dupuis, M., and Montgomery, J.A., J. Comput. Chem., 1993, vol. 14, p. 1347.

    Article  CAS  Google Scholar 

  9. Garrett, B.C., Redmon, M., Steckler, R., Truhlar, D.G., Baldridge, K.K., Bartol, D., Schmidt, M.W., and Gordon, M.S., J. Phys. Chem., 1988, vol. 92, p. 1476.

    Article  CAS  Google Scholar 

  10. Coarserained Intermolecular Potentials Derived from the Effective Fragment Potential, in Multiscale Quantum Models for Biocatalysis: Modern Techniques and Applications, York, D.M. and Lee, T.-S., Eds., New York: Springer, 2009, p. 197.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Khmel’nitskii Cherkassy National University, bul. T. Shevchenko 81, Cherkassy, 18031, Ukraine

    M. A. Poshelyuzhnaya, V. A. Litvin, R. L. Galagan & B. F. Minaev

Authors
  1. M. A. Poshelyuzhnaya
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. A. Litvin
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. R. L. Galagan
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. B. F. Minaev
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to R. L. Galagan.

Additional information

Original Russian Text © M.A. Poshelyuzhnaya, V.A. Litvin, R.L. Galagan, B.F. Minaev, 2014, published in Zhurnal Obshchei Khimii, 2014, Vol. 84, No. 5, pp. 755–760.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Poshelyuzhnaya, M.A., Litvin, V.A., Galagan, R.L. et al. Quantum-chemical simulation of the synthesis of structural fragments of humic substances analogs. Russ J Gen Chem 84, 848–852 (2014). https://doi.org/10.1134/S1070363214050119

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1070363214050119

Keywords

Search

Navigation