Тип публикации: статья из журнала
Год издания: 2013
Идентификатор DOI: 10.1016/j.poly.2012.09.059
Ключевые слова: Complex formation, Thermodynamics, Spectrophotometry, OFT, MESNA, MPSNA, DFT
Аннотация: 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 (H2MES) and 3-mercaptopropanesulfonic (H2MPS) acids in aqueous solution. The conditional and "true" stability constants have been determined at differentПоказать полностьюacidity (HClO4), ionic strength (HClO4 + NaClO4) and temperatures (278-313 K), with logK(B1(HMES)21), being 11.7 +/- 0.1 and logK(B1(HMES)21) being 10.1 +/- 0.1 at 298 K and I = 2. The Gibbs reaction energies have been estimated by OFT C-PCM/COSMO/SMD calculations. The electronic absorption spectra (EAS) of the Bi(H2O)(3)(HMES)(2+)center dot H2O and Bi(H2O)(3)(HMPS)(2+)center dot H2O 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). (C) 2012 Elsevier Ltd. All rights reserved.
Журнал: POLYHEDRON
Выпуск журнала: Vol. 50, Is. 1
Номера страниц: 59-65
ISSN журнала: 02775387
Место издания: OXFORD
Издатель: PERGAMON-ELSEVIER SCIENCE LTD