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Quantum Chemical Simulation of the Interaction of Functional Groups in Polyurethanes with 3d-Metal Ions During Their Extraction from Aqueous Solutions

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Journal of Applied Spectroscopy Aims and scope

The interaction of the functional groups in the polyurethane foam adsorbent Penopurm® with the cations of some 3d-metals upon their extraction from aqueous solutions has been studied by atomic emission spectroscopy, UV/Vis and vibrational IR spectroscopy, and quantum chemical simulation using density functional theory. Penopurm® absorbs 3d-metal cations from aqueous solutions in the pH range 5–7. Some spectral criteria have been found indicating a predominant interaction of Ni2+ ions with various fragments of the polyurethane foam structure.

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References

  1. A. A. Berlin and F. A. Shutov, The Chemistry and Technology of GasFilled HighMolecularWeight Polymers [in Russian], Nauka, Moscow (1980).

    Google Scholar 

  2. Certificate No. 23965 (October 20, 2006) for Trademark Penopurm [in Russian].

  3. M. A. Ksenofontov, L. E. Ostrovskaya, L. N. Vasil’evskaya, V. S. Vasil’eva, O. O. Gavrilenko, and A. S. Khatenko, Materialy, Tekhnologii, Instrumenty, 12, No. 2 77–80 (2007).

    Google Scholar 

  4. M. A. Ksenofontov, L. E. Ostrovskaya, E. Yu. Bobkova, L. I. Vasil’evskaya, and V. S. Vasil’eva, Voda: Khimiya Ékologiya, No. 6, 76–80 (2015).

  5. S. G. Dmitrienko and Yu. A. Zolotov, Usp. Khim., 72, No. 2, 180–196 (2002).

    Google Scholar 

  6. S. G. Dmitrienko and V. V. Apyari, Polyurethane Foams. Adsorption Properties and Applications in Chemical Analysis [in Russian], Krasand, Moscow (2009).

    Google Scholar 

  7. X. Liu, Y. Zhao, Z. Liu, D. Wang, J. Wu, and D. Xu, J. Mol. Struct., 892, 200–204 (2008).

    Article  ADS  Google Scholar 

  8. G. A. Pitkevich, M. B. Shundalau, M. A. Ksenofontov, and D S. Umreiko, Global J. Analyt. Chem., 2, 114–124 (2011).

    Google Scholar 

  9. M. B. Shundalau, A. I. Komyak, A. P. Zazhogin, and D. S. Umreiko, Zh. Prikl. Spektrosk., 79, 27–36 (2012) [J. Appl. Spectrosc., 79, 22–30 (2012)].

  10. M. B. Shundalau, A. I. Komiak, A. P. Zajogin, and D. S. Umreiko, J. Spectrosc. Dyn., 3, 4 (2013).

    Google Scholar 

  11. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koeski, N. Matsunaga, K. A. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr., J. Comp. Chem., 14, 1347–1363 (1993).

    Article  Google Scholar 

  12. A. D. Becke, J. Chem. Phys., 98, 5648–5652 (1993).

    Article  ADS  Google Scholar 

  13. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785–789 (1988).

    Article  ADS  Google Scholar 

  14. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem., 98, 11623–11627 (1994).

    Article  Google Scholar 

  15. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys., 86, 866–872 (1987).

    Article  ADS  Google Scholar 

  16. T. H. Dunning, Jr., J. Chem. Phys., 90, 1007–1023 (1989).

    Article  ADS  Google Scholar 

  17. https://bse.pnl.gov/bse/portal

  18. D. Feller, J. Comp. Chem., 17, 1571–1586 (1996).

    Article  Google Scholar 

  19. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem Inf. Model., 47, 1045–1052 (2007).

    Article  Google Scholar 

  20. L. J. Farrugia, J. Appl. Cryst., 30, 565 (1997).

    Article  Google Scholar 

  21. C. H. Giles, T. H. MacEwan, S. N. Nakhwa, and D. Smith, J. Chem. Soc., 3973–3993 (1960).

  22. R. M. Silverstein, F. X. Webster, and D. J. Kiemle, Spectrometric Identification of Organic Compounds, Wiley & Sons, Inc. (2005).

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Correspondence to E. Yu. Bobkova.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 84, No. 5, pp. 758–766, September–October, 2017.

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Ksenofontov, M.A., Bobkova, E.Y., Shundalau, M.B. et al. Quantum Chemical Simulation of the Interaction of Functional Groups in Polyurethanes with 3d-Metal Ions During Their Extraction from Aqueous Solutions. J Appl Spectrosc 84, 816–823 (2017). https://doi.org/10.1007/s10812-017-0550-z

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  • DOI: https://doi.org/10.1007/s10812-017-0550-z

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