
pmid: 35791810
AbstractpKa values in non‐aqueous solvents are of critical importance in many areas of chemistry. Our knowledge is, despite their relevance, still limited to the most fundamental properties and few pKa values in the most common solvents. Taking advantage of a recently introduced computationally efficient procedure we computed the pKa values of 182 compounds in 21 solvents. This data set is used to establish for the first time universal trends between all solvents. Our computations indicate, that the total charge of the molecule and the charge of the acidic group combined with the Kamlet‐Taft solvatochromic parameters are sufficient to predict pKa values with at least semi‐ quantitative accuracy. We find, that neutral acids such as alcohols are strongly affected by the solvent properties. This is contrasted by cationic acids like ammonium ions whose pKa is often almost completely independent from the choice of solvent.
Pharmacology, Ions, Pharmakologie, Diazepam, Morphine, info:eu-repo/classification/ddc/540, non-aqueous solvents, Ibuprofen, morphine, DFT, Nichtwässriges Lösungsmittel, Morphin, Ammonium Compounds, Solvents, pKa, pharmacology, ta116, Research Articles, diazepam, ibuprofen
Pharmacology, Ions, Pharmakologie, Diazepam, Morphine, info:eu-repo/classification/ddc/540, non-aqueous solvents, Ibuprofen, morphine, DFT, Nichtwässriges Lösungsmittel, Morphin, Ammonium Compounds, Solvents, pKa, pharmacology, ta116, Research Articles, diazepam, ibuprofen
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 8 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
