Open access
Date
2021-04Type
- Journal Article
Abstract
Many 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. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000485901Publication status
publishedExternal links
Journal / series
ChimiaVolume
Pages / Article No.
Publisher
Swiss Chemical SocietySubject
Automated mechanism exploration; Chemical concepts; Conceptual DFT; Reactivity predictionOrganisational unit
03736 - Reiher, Markus / Reiher, Markus
Funding
182400 - Exhaustive First-Principles Exploration of Chemical Reaction Networks for Catalysis Design (SNF)
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