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• W2891961395 abstract "The forced hydrolysis reaction of aqueous aluminum ion (Al 3+ ) is of critical importance in Al chemistry, but its microscopic mechanism has long been neglected. Herein, density functional calculations reveal an external OH − ‐induced barrierless proton dissociation mechanism for the forced hydrolysis of Al 3+ (aq). Dynamic reaction pathway modeling results show that the barrierless deprotonations induced by the second‐ or third‐shell external OH − proceed via the concerted proton transfer through H‐bond wires connected to the coordinated waters, and the inducing ability of the external OH − decreases with increasing hydration layers between Al(H 2 O) 6 3+ and the external OH − . The OH − ‐induced forced hydrolysis mechanism of Al 3+ (aq) is quite different from its self‐hydrolysis mechanism without OH − . The inducing ability is a unique characteristic of OH − , rather than other anions such as F − or Cl − ." @default.
• W2891961395 created "2018-09-27" @default.
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• W2891961395 date "2018-09-19" @default.
• W2891961395 modified "2023-09-27" @default.
• W2891961395 title "Density functional theory studies on the external OH⁻ -induced barrierless proton dissociation mechanism for the forced hydrolysis reaction of Al³⁺ (aq)" @default.
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• W2891961395 doi "https://doi.org/10.1002/qua.25682" @default.
• W2891961395 hasPublicationYear "2018" @default.
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