The hydration state of HO-(aq)
D. Asthagiri, Lawrence R. Pratt, J. D. Kress, M. A. Gomez
Abstract
The HO-(aq) ion participates in myriad aqueous phase chemical processes of biological and chemical interest. A molecularly valid description of its hydration state, currently poorly understood, is a natural prerequisite to modeling chemical transformations involving HO-(aq). Here it is shown that the statistical mechanical quasi-chemical theory of solutions predicts that HO·[H2O]3- is the dominant inner shell coordination structure for HO-(aq) under standard conditions. Experimental observations and other theoretical calculations are adduced to support this conclusion. Hydration free energies of neutral combinations of simple cations with HO-(aq) are evaluated and agree well with experimental values.
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