Using a quantum chemistry methods the possibility of formation and structure of ethylenediaminetetraacetate-thiosulfate complexes of Bi (III) were studied. The calculations were performed by density functional theory B3LYP version in the gas phase and in view of the hydration effects in a continuum model PCM. It is established that the thiosulfate group behaves as a bidentate ligand in a gas phase and monodentate – in the presence of water molecules. Complex particles with thiosulfate ion in two positions S atom and the O atom to the central atom of bismuth were considered. It is concluded that the presence of these co-competitive forms of mixed-complexes in solution is possible. Geometric characteristics of the resulting complex species are also given.
висмут, комплекс, тиосульфати Edta 4 --ионы, квантово-химический расчет, структурные характеристики, bismuth, complex, S 2O 3 2 -- ion, Edta 4 --ion, quantum-chemical calculation, structural parameters
1. A.E. Martell, R.M. Smith, Critical Stability Constants, V.5. Plenum Press, London, 1982;
2. A. Uells, Strukturnaya neorganicheskaya himiya, T.2. Mir, Moskva, 1987. 694 c.;
3. V.A. Prokuev, V.Yu. Shendakov, Zh. neorgan. himii, 38, 9, 1568-1571 (1993);
4. N.N. Golovnev, M.B. Egizaryan, V.A. Fedorov, V.E. Mironov, Zh. neorgan. himii, 41, 1, 104-107 (1996);
5. V.A. Fedorov, T.N. Kalosh, G.E. Chernikova, V.E. Mironov, Zh. fiz. himii, 45, 6, 1364-1367 (1971);
6. M.J. Liew, S. Sobri, S. Roy, Electrochemical Acta, 51, 877-881 (2005);
7. A. Cyganski, J. Kobylecka, Thermochimica Acta, 45, 65-77 (1981);
8. S.D. Ershova, A.Ya. Fridman, N.M. Dyatlova. Zh. neorg. himii, 27, 10, 2510-2514 (1982);
9. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, ..., Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision B.01. Gaussian, Inc., Wallingford CT, 2009.
10. A. D. Becke, J. Chem. Phys., 98, 5648-5652 (1988);
11. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785-789 (1988);
12. B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett., 157, 200-206 (1989);
13. P. J. Hay, W. R. Wadt, J. Chem. Phys., 82, 270-283 (1985);
14. W. R. Wadt, P. J. Hay, J. Chem. Phys., 82, 284-298 (1985);
15. P. J. Hay, W. R. Wadt, J. Chem. Phys., 82, 299-310 (1985);
16. V. Cossi, G. Scalmani, N.Rega, V.Barone, J. Chem. Phys., 117, 43 (2002);
17. T.P. Petrova, S.V. Borisevich, E.E. Starodubec, Vestnik Kazansk. tehnol. un-ta, 15, 12-15 (2012).
