In recent years, density functional theory (DFT) has become truly accurate, with uncertainties comparable to typical uncertainties in many experiments. This should be leading to a complete transformation of chemistry but so far it has not. DFT calculations yield results that cannot be used directly because they must be translated into a special language to point out their chemical relevance. Although chemical reactions are too numerous to count, there are only a limited number of reactivity principles that could be applicable in general. Guo et al. show that the concept of local temperature from the context of conceptual DFT can be used to predict regioselectivity for nucleophilic and electrophilic attacks and to develop the corresponding descriptors of chemical reactivity.
J. Phys. Chem. Lett. 12, 5623 (2021).
