Complexation of Bi(III) with 3-mercaptopropionic acid in aqueous solutions: a combined experimental and theoretical study

Petrov A. I.; Dergachev I. D.; Trubina S. V.; Erenburg S. B.; Lutoshkin M. A.; Golovnev N. N.; Kondrasenko A. A.; Dergachev V. D.

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Complexation of Bi(III) with 3-mercaptopropionic acid in aqueous solutions: a combined experimental and theoretical study

机译：Bi（III）与3-巯基丙酸在水溶液中的络合：结合实验和理论研究

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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.

机译：本文涉及在高氯酸水溶液中与3-巯基丙酸（H（2）MPA，H2L）形成Bi（III）的复杂反应。通过UV-Vis，H-1-NMR，Raman，ICP对水溶液中的复杂物质以及固体H [Bi（MPA）（2）]中心点H2O络合物的化学计量，稳定性和几何结构进行了广泛的研究-AES和EXAFS光谱方法与从头算起的研究相结合。所有复杂物种均具有环状S，O-螯合物结构。为了选择合适的量子化学方法，已经进行了由H（2）MPA络合Bi（III）的热力学的从头算模拟。使用M06密度泛函，SMD溶剂化模型和Def2-TZVPP基集（在+/- 1.0对数单位内的稳定常数差异）获得了最准确的结果。

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《RSC Advances》 |2014年第94期|共9页
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Petrov A. I.; Dergachev I. D.; Trubina S. V.; Erenburg S. B.; Lutoshkin M. A.; Golovnev N. N.; Kondrasenko A. A.; Dergachev V. D.;
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1. Complexation of Bi(III) with 3-mercaptopropionic acid in aqueous solutions: a combined experimental and theoretical study [J] . Petrov A. I., Dergachev I. D., Trubina S. V., RSC Advances . 2014,第94期

机译：Bi（III）与3-巯基丙酸在水溶液中的络合：结合实验和理论研究
2. Molecular design of a novel ligand for Menshutkin complexation of Bi(III) from aqueous acidic copper sulfate electrolyte solutions and experimental investigations [J] . Arora Jyotsna S., Gaikar Vilas G. RSC Advances . 2016,第46期

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3. Molecular design of a novel ligand for Menshutkin complexation of Bi(iii) from aqueous acidic copper sulfate electrolyte solutions and experimental investigations [J] . Jyotsna S. Arora, Vilas G. Gaikar RSC Advances . 2016,第46期

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4. Complexation and Electronic Spectra of Neodymium (III)-Amino Acid-1, 10-Phenanthroline Systems in Aqueous Solution [C] . Yang Wu, Jin-Zhang Gao, Kang Jing-Wan, . 1995

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Complexation of Bi(III) with 3-mercaptopropionic acid in aqueous solutions: a combined experimental and theoretical study

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