How to Predict the pK _a of Any Compound in Any Solvent.

ABSTRACT: Acid-base properties of molecules in nonaqueous solvents are of critical importance for almost all areas of chemistry. Despite this very high relevance, our knowledge is still mostly limited to the pK _a of rather few compounds in the most common solvents, and a simple yet truly general computational procedure to predict pK _a's of any compound in any solvent is still missing. In this contribution, we describe such a procedure. Our method requires only the experimental pK _a of a reference compound in water and a few standard quantum-chemical calculations. This method is tested through computing the proton solvation energy in 39 solvents and by comparing the pK _a of 142 simple compounds in 12 solvents. Our computations in

SUBMITTER: Busch M 

PROVIDER: S-EPMC9134414 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature