Computational prediction of C–H hydricities and their use in predicting the regioselectivity of electron-rich C–H functionalisation reactions

• Rasmus M. Borup,
• Nicolai Ree and
• Jan H. Jensen

Beilstein J. Org. Chem. 2026, 22, 603–610, doi:10.3762/bjoc.22.46

• host of other reactivity predictors. Keywords: bond dissociation energy; hydricity; hydride affinity; hydride-transfer reactions; machine learning (ML); quantum chemistry (QM); Introduction Bond dissociation energies (BDEs) and pKa values for C–H bonds are often used to rationalise and predict the

Advancements in hydrochlorination of alkenes

• Daniel S. Müller

Beilstein J. Org. Chem. 2024, 20, 787–814, doi:10.3762/bjoc.20.72

• . Thermodynamic and theoretical data provide hydride affinities, which correspond to the negative heat of formation for the combination of a hydride anion with a given cation in the gas phase (Figure 2) [26][29]. It is noteworthy that, in contrast to the hydride affinity scale, the Mayr scale considers energetic