Predicting pKa : theory and applications
This thesis is concerned with the development of computational procedures for making reliable estimates of general acidities in the gas and condensed phases, and also their application in the study of substituent effects on acids that are important in biology and synthesis. This could provide new insights into the mechanism of enzymatic reactions, as well as improve the control of the (e.g stereochemical) outcomes of certain synthetic reactions. The main focus of this thesis is on methods based...[Show more]
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