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Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides

Uddin, K.M., Poirier, R.A. and Henry, D.J.ORCID: 0000-0002-9629-4423 (2016) Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides. Computational and Theoretical Chemistry, 1084 . pp. 88-97.

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Link to Published Version: http://dx.doi.org/10.1016/j.comptc.2016.03.016
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Abstract

The mechanism for aquation of dihalotetraaquachromium(III) complexes (trans-[Cr(H2O)4TX]+, where X or T = Cl, Br, or I), including a common component of many nutritional supplements (X, T = Cl) has been investigated using density functional theory. A number of mechanistic pathways were explored including associative interchange (Ia), and dissociative (D) mechanisms. The overall activation enthalpy for the D pathway of the dichloro (trans-[Cr (H2O)4Cl2]) system calculated at the PBE0/cc-pVDZ level, with inclusion of an explicit outer sphere water molecule and in aqueous solution (PCM), is in excellent agreement with the experimental result. The results provide a detailed understanding of the mechanism for the hydrolysis of trans-Cr(III) complexes, which could be useful in understanding the speciation of Cr(III) complexes in physiological environments.

Item Type: Journal Article
Murdoch Affiliation: School of Engineering and Information Technology
Publisher: Elsevier BV
Copyright: © 2016 Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/30915
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