QUANTUM CHEMICAL SIMULATION OF THE INTERACTION OF FUNCTIONAL GROUPS OF POLYURETHANES WITH THE IONS OF THE 3d-METALS DURING THEIR EXTRACTION FROM AQUEOUS SOLUTIONS
Abstract
The interaction of the functional groups of the polyurethane foam sorbent Penopurm® with the cations of some 3d-metals in the process of their extraction from aqueous solutions have been studied by atomic emission spectrometry, UV/Vis and vibrational IR spectroscopy and quantum chemical simulations within density functional theory. It was established experimentally that in the range of pH 5-7 Penopurm® absorbs the cations of the 3d-metals from aqueous solutions. Some spectral criteria have been revealed that allow one to draw a conclusion about the predominant interaction of Ni2+ ions with different fragments of the polyurethane foam structure.
About the Authors
M. A. Ksenofontov
A. N. Sevchenko Institute of Applied Physical Problems at Belarusian State University
Russian Federation
Russian Federation
E. Yu. Bobkova
A. N. Sevchenko Institute of Applied Physical Problems at Belarusian State University
Russian Federation
Russian Federation
M. B. Shundalau
A. N. Sevchenko Institute of Applied Physical Problems at Belarusian State University; Belarusian State University
Russian Federation
Russian Federation
L. E. Ostrovskaya
A. N. Sevchenko Institute of Applied Physical Problems at Belarusian State University
Russian Federation
Russian Federation
V. S. Vasil’Eva
A. N. Sevchenko Institute of Applied Physical Problems at Belarusian State University
Russian Federation
Russian Federation
References
1. А. А. Берлин, Ф. А. Шутов. Химия и технология газонаполненных высокополимеров, Москва, Наука (1980)
2. Свидетельство № 23965 от 20.11.2006 г. на товарный знак Пенопурм
3. М. А. Ксенофонтов, Л. Е. Островская, Л. Н. Василевская, В. С. Васильева, О. О. Гавриленко, А. С Хатенко. Материалы, технологии, инструменты, 12, № 2 (2007) 77-80
4. М. А. Ксенфонтов, Л. Е. Островская, Е. Ю. Бобкова, Л. Н. Василевская, В. С. Васильева. Вода: химия и экология, № 6 (2015) 76-80
5. С. Г. Дмитриенко, Ю. А. Золотов. Успехи химии, 72, № 2 (2002) 180-196
6. С. Г. Дмитриенко, В. В. Апяри. Пенополиуретаны. Сорбционные свойства и применение в химическом анализе, Москва, Красанд (2009)
7. X. Liu, Y. Zhao, Z. Liu, D. Wang, J. Wu, D. Xu. J. Mol. Struct., 892 (2008) 200-204
8. G. A. Pitsevich, M. B. Shundalau, M. A. Ksenofontov, D. S. Umreiko. Global J. Analyt. Chem., 2 (2011) 114-124
9. М. Б. Шундалов, А. И. Комяк, А. П. Зажогин, Д. С. Умрейко. Журн. прикл. спектр., 79, № 1 (2012) 27-36
10. M. B. Shundalau, А. I. Komiak, А. P. Zajogin, D. S. Umreiko. J. Spectrosc. Dyn., 3 (2013) 4
11. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, Jr. J. Comp. Chem., 14 (1993) 1347-1363
12. A. D. Becke. J. Chem. Phys., 98 (1993) 5648-5652
13. C. Lee, W. Yang, R. G. Parr. Phys. Rev. B, 37 (1988) 785-789
14. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch. J. Phys. Chem., 98 (1994) 11623-11627
15. M. Dolg, U. Wedig, H. Stoll, H. Preuss. J. Chem. Phys., 86 (1987) 866-872
16. T. H. Dunning, Jr. J. Chem. Phys., 90 (1989) 1007-1023
17. https://bse.pnl.gov/bse/portal
18. D. Feller. J. Comp. Chem., 17 (1996) 1571-1586
19. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus. J. Chem. Inf. Model., 47 (2007) 1045-1052
20. L. J. Farrugia. J. Appl. Cryst., 30 (1997) 565
21. C. H. Giles, T. H. MacEwan, S. N. Nakhwa, D. Smith. J. Chem. Soc. (1960) 3973-3993
22. R. M. Silverstein, F. X. Webster, D. J. Kiemle. Spectrometric Identification of Organic Compounds, Wiley & Sons Inc. (2005)
Review
For citations:
Ksenofontov M.A., Bobkova E.Yu., Shundalau M.B., Ostrovskaya L.E., Vasil’Eva V.S. QUANTUM CHEMICAL SIMULATION OF THE INTERACTION OF FUNCTIONAL GROUPS OF POLYURETHANES WITH THE IONS OF THE 3d-METALS DURING THEIR EXTRACTION FROM AQUEOUS SOLUTIONS. Zhurnal Prikladnoii Spektroskopii. 2017;84(5):758-767. (In Russ.)
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