A spectroscopic and ab initio study on Bi(III) complex formation with 3-mercaptopropanesulfonic acid
| Autor: | S. V. Trubina, Alexander I. Petrov, Nicolay N. Golovnev, Ilya D. Dergachev, Simon Erenburg |
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| Rok vydání: | 2013 |
| Předmět: |
Aqueous solution
Extended X-ray absorption fine structure Complex formation Inorganic chemistry Ab initio chemistry.chemical_element Bismuth Crystallography chemistry.chemical_compound symbols.namesake chemistry Materials Chemistry symbols Perchloric acid Physical and Theoretical Chemistry Raman spectroscopy Stoichiometry |
| Zdroj: | Journal of Coordination Chemistry. 66:4188-4198 |
| ISSN: | 1029-0389 0095-8972 |
| DOI: | 10.1080/00958972.2013.863283 |
| Popis: | This article deals with complex formation of Bi(III) with 3-mercaptopropanesulfonic acid (H2MPS) in aqueous perchloric acid solutions, with synthesis and characterization of a solid 3-mercaptopropanesulfonate complex of bismuth(III). The stoichiometry and structures of Bi-MPS species in aqueous solution and of a solid complex have been studied by UV–Vis, 1H-NMR, ICP-AES, Raman, and EXAFS spectroscopic methods; the structures have also been simulated with DFT/PBE0 calculations. The Bi(III) LIII-edge EXAFS oscillation for a solid compound with the empirical formula [Bi(HMPS)2(ClO4)]0 was simulated with two Bi–S interatomic distances at 2.50 ± 0.01 A, two Bi–O distances at 2.56 ± 0.02 A and two Bi–O distances at 2.75 ± 0.02 A. Implementation of the same approach for aqueous solutions on the assumption of S3BiO3 coordination at the H2MPS : Bi(III) mole ratio ≥ 3.0 revealed three Bi–S bonds at 2.53 ± 0.02 A and three Bi–O bonds at 2.68 ± 0.02 A, respectively. Optimized geometries, electronic structures of Bi(H... |
| Databáze: | OpenAIRE |
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