Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2014

Идентификатор DOI: 10.1039/c4ra07572b

Ключевые слова: 3-mercaptopropionic acid, Theoretical study

Аннотация: This paper deals with complex formation of Bi(III) with 3-mercaptopropionic acid (H(2)MPA, H2L) in aqueous perchloric solutions. An extensive investigation on stoichiometry, stability and geometry of complex species in aqueous solutions and of solid H[Bi(MPA)(2)]center dot H2O complexes has been carried out by UV-Vis, H-1-NMR, Raman, ICP-AES and EXAFS spectroscopic methods combined with ab initio research. All complex species have cyclic S,O-chelate structures. An ab initio simulation on the thermodynamics of complexation of Bi(III) by H(2)MPA has been carried out aiming to choose an appropriate quantum chemical methodology. The most accurate results have been achieved with M06 density functional, a SMD solvation model and the Def2-TZVPP basis set with discrepancies of stability constants within +/- 1.0 logarithmic units.

Журнал: RSC ADVANCES

Выпуск журнала: Vol. 4, Is. 94

Номера страниц: 52384-52392

ISSN журнала: 20462069

Место издания: CAMBRIDGE

Издатель: ROYAL SOC CHEMISTRY

• Petrov A.I. (Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University)
• Dergachev I.D. (Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University)
• Lutoshkin M.A. (Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University)
• Golovnev N.N. (Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University)
• Trubina S.V. (Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences)
• Erenburg S.B. (Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences)
• Kondrasenko A.A. (Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences)
• Dergachev V.D. (Siberian State Aerospace University Named after Academician M. F. Reshetnev)

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