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01.Acidities of the Metal Aqua Ions. A DFT Study (pp. 97-104)
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Acidities of the Metal Aqua Ions. A DFT Study (pp. 97-104) $45.00
Authors:  Michael G. B. Drew, Samik Nag, and Dipankar Datta
The experimental pKa values for some 30 metal aqua ions are found to correlate linearly (coefficient of determination r2 = 0.941) with the gas phase enthalpy changes Ho for reaction (i) calculated by Density Functional Theory with TZP basis set. It is

[M(H2O)n]Z+ + m H2O ⎯ [M(H2O)n+m-1(OH)](Z-1)+ + H+ (i)

concluded that in exceptional cases, some metal ions (e. g. Sn2+, Hg2+, Tl3+) undergo expansion of the coordination sphere upon deprotonation. 

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<b>Acidities of the Metal Aqua Ions. A DFT Study</b> (pp. 97-104)