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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. (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.

Publication 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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