DOI: 10.1016/j.comptc.2016.03.016
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Abstract: The mechanism for aquation of dihalotetraaquachromium(III) complexes (trans-[Cr(H 2 O) 4 TX] + , 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 (I a), and dissociative (D) mechanisms. The overall activation enthalpy for the D pathway of the dichloro (trans-[Cr (H 2 O) 4 Cl 2 ]) system calculated at the PBE0/cc-pVDZ level,… Show more

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