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Holistic Prediction of the pKa in Diverse Solvents Based on a Machine‐Learning Approach
While many approaches to predict aqueous pKa values exist, the fast and accurate
prediction of non‐aqueous pKa values is still challenging. Based on the iBonD experimental …
prediction of non‐aqueous pKa values is still challenging. Based on the iBonD experimental …
Determination of the absolute solvation free energy and enthalpy of the proton in solutions
The absolute solvation energies (free energy and enthalpy) of the proton in solution is of
great importance for biological and chemical processes in that solution. The absolute …
great importance for biological and chemical processes in that solution. The absolute …
Molecular cobalt complexes with pendant amines for selective electrocatalytic reduction of carbon dioxide to formic acid
We report here on a new series of CO2-reducing molecular catalysts based on Earth-
abundant elements that are very selective for the production of formic acid in …
abundant elements that are very selective for the production of formic acid in …
Strengths of acids in acetonitrile
The equilibrium acidity scale (pKa scale) in acetonitrile has been supplemented by
numerous new compounds and new ΔpKa measurements. It now contains altogether 231 …
numerous new compounds and new ΔpKa measurements. It now contains altogether 231 …
Elucidation of the Selectivity of Proton-Dependent Electrocatalytic CO2 Reduction by fac-Re(bpy)(CO)3Cl
A complete mechanism for the proton-dependent electrocatalytic reduction of CO2 to CO by
fac-Re (bpy)(CO) 3Cl that is consistent with experimental observations has been developed …
fac-Re (bpy)(CO) 3Cl that is consistent with experimental observations has been developed …
Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and …
An empirical conversion method (ECM) that transforms p K a values of arbitrary organic
compounds from one solvent to the other is introduced. We demonstrate the method's …
compounds from one solvent to the other is introduced. We demonstrate the method's …
Catalytic ring expansions of cyclic alcohols enabled by proton-coupled electron transfer
We report here a catalytic method for the modular ring expansion of cyclic aliphatic alcohols.
In this work, proton-coupled electron transfer activation of an allylic alcohol substrate affords …
In this work, proton-coupled electron transfer activation of an allylic alcohol substrate affords …
How to Predict the pKa of Any Compound in Any Solvent
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 …
almost all areas of chemistry. Despite this very high relevance, our knowledge is still mostly …
Catalytic dynamic kinetic resolutions in tandem to construct two-axis terphenyl atropisomers
The defined structure of molecules bearing multiple stereogenic axes is of increasing
relevance to materials science, pharmaceuticals, and catalysis. However, catalytic …
relevance to materials science, pharmaceuticals, and catalysis. However, catalytic …
Thermodynamic hydricities of biomimetic organic hydride donors
Thermodynamic hydricities (Δ GH–) in acetonitrile and dimethyl sulfoxide have been
calculated and experimentally measured for several metal-free hydride donors: NADH …
calculated and experimentally measured for several metal-free hydride donors: NADH …