On the Predictive Power of Chemical Concepts
Keywords:Automated mechanism exploration, Chemical concepts, Conceptual dft, Reactivity prediction
AbstractMany chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffé and the hard and soft acids and bases concept of Pearson. The sound theoretical basis allows for a systematic definition of such concepts. However, while they are often used to describe and compare chemical processes in terms of reactivity, their predictive power remains unclear. In this work, we elaborate on the predictive potential of chemical reactivity concepts, which can be crucial for autonomous reaction exploration protocols to guide them by first-principles heuristics that exploit these concepts.
How to Cite
S. A. Grimmel, M. Reiher, Chimia 2021, 75, 311, DOI: 10.2533/chimia.2021.311.
This work is licensed under a Creative Commons Attribution 4.0 International License.