Complex formation of bismuth(III) with 2-mercaptoethanesulfonic and 3-mercaptopropanesulfonic acids: Experimental and theoretical study

Autor:	Ilya D. Dergachev, Nicolay N. Golovnev, Alexander I. Petrov, A. A. Leshok
Rok vydání:	2013
Předmět:	Aqueous solution Absorption spectroscopy Chemistry Solvation Ab initio chemistry.chemical_element Electronic structure Bismuth Inorganic Chemistry Ionic strength Materials Chemistry Physical chemistry Density functional theory Physical and Theoretical Chemistry
Zdroj:	Polyhedron. 50:59-65
ISSN:	0277-5387
DOI:	10.1016/j.poly.2012.09.059
Popis:	This paper deals with a spectrophotometric and ab initio study on the thermodynamics and electronic structure of S,O-chelate monocomplexes of Bi(III) with 2-mercaptoethanesulfonic (H 2 MES) and 3-mercaptopropanesulfonic (H 2 MPS) acids in aqueous solution. The conditional and “true” stability constants have been determined at different acidity (HClO 4 ), ionic strength (HClO 4 + NaClO 4 ) and temperatures (278–313 K), with log K Bi(HMES ) 2 + being 11.7 ± 0.1 and log K Bi(HMPS) 2 + being 10.1 ± 0.1 at 298 K and I = 2. The Gibbs reaction energies have been estimated by DFT C-PCM/COSMO/SMD calculations. The electronic absorption spectra (EAS) of the Bi(H 2 O) 3 (HMES) 2+ ·H 2 O and Bi(H 2 O) 3 (HMPS) 2+ ·H 2 O species have been computed using time-dependent density functional theory (TD-DFT) and two different solvation models (C-PCM and SMD). The def2-TZVPP basis set provides good agreement between the experimental and theoretical data (EAS and stability constants).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::69150a75c6d5bd4e5f5393e0faa3f312 https://doi.org/10.1016/j.poly.2012.09.059 Zobrazit plný text záznamu Full Text from ScienceDirect