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Author’s VersionCC BY-NC-ND V4.0, Open Access
Journal article
Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides
Computational and Theoretical Chemistry, Vol.1084, pp.88-97
2016
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.
Details
- Title
- Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides
- Authors/Creators
- K.M. Uddin (Author/Creator)R.A. Poirier (Author/Creator)D.J. Henry (Author/Creator)
- Publication Details
- Computational and Theoretical Chemistry, Vol.1084, pp.88-97
- Publisher
- Elsevier BV
- Identifiers
- 991005544519907891
- Copyright
- © 2016 Elsevier B.V.
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
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- Citation topics
- 2 Chemistry
- 2.22 Inorganic & Nuclear Chemistry
- 2.22.1258 Catalytic Complexes
- Web Of Science research areas
- Chemistry, Physical
- ESI research areas
- Chemistry