Deprotonation of Water in the Presence of Carboxylate and Magnesium Ions

The effects of a metal ion-bound carboxylate group on the acidity of a water molecule bound to the same cation have been assessed by ab initio molecular orbital calculations. In the hexahydrate Mg[H2O]6 2+ the free energy required to deprotonate one coordinated water molecule is only 40% of that req...

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Veröffentlicht in:	The journal of physical chemistry. B 1998-08, Vol.102 (33), p.6342-6350
Hauptverfasser:	Katz, Amy Kaufman, Glusker, Jenny P, Markham, George D, Bock, Charles W
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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