A spectroscopic and ab initio study on Bi(III) complex formation with 3-mercaptopropanesulfonic acid

Тип публикации: статья из журнала

Год издания: 2013

Идентификатор DOI: 10.1080/00958972.2013.863283

Ключевые слова: Bismuth(III), 3-Mercaptopropanesulfonic acid, Molecular spectroscopy, DFT, 3-Mercaptopropanesulfonic acid, Bismuth(III), DFT, Molecular spectroscopy

Аннотация: 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, H-1-NMR, ICP-AES, Raman, and EXAFS spectroscopic methods; the structures have also been simulated with DFT/PBE0 calculations. The Bi(III) L-III-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 angstrom, two Bi-O distances at 2.56 +/- 0.02 angstrom and two Bi-O distances at 2.75 +/- 0.02 angstrom. Implementation of the same approach for aqueous solutions on the assumption of S3BiO3 coordination at the H2MPS:Bi(III) mole ratio3.0 revealed three Bi-S bonds at 2.53 +/- 0.02 angstrom and three Bi-O bonds at 2.68 +/- 0.02 angstrom, respectively. Optimized geometries, electronic structures of Bi(HMPS)(3) and [Bi(HMPS)(2)ClO4](0), vibrational properties of [Bi(HMPS)(2)ClO4](0), and electronic absorption spectrum of Bi(HMPS)(3) species obtained by DFT and TD-DFT modeling are consistent with empirical parameters. In the UV-Vis spectrum of Bi(HMPS)(3) the LMCT and MLCT S2-Bi3+ band appears at 268nm.

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Издание

Журнал: JOURNAL OF COORDINATION CHEMISTRY

Выпуск журнала: Vol. 66, Is. 23

Номера страниц: 4188-4198

ISSN журнала: 00958972

Место издания: ABINGDON

Издатель: TAYLOR & FRANCIS LTD

Авторы

  • Petrov A.I. (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)
  • Dergachev I.D. (Institute of Non-Ferrous Metals and Materials Science,Siberian Federal University)
  • Trubina S.V. (Siberian Branch,Nikolaev Institute of Inorganic Chemistry,Russian Academy of Sciences)
  • Erenburg S.B. (Siberian Branch,Nikolaev Institute of Inorganic Chemistry,Russian Academy of Sciences)

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