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How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective

[Image: see text] How do local reactivity descriptors, such as the Fukui function and the local spin density distribution, shape the potential energy surface (PES) associated with chemical reactions and thus govern reactivity trends and regioselective preferences? This is the question that is addres...

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Pubblicato in:J Am Chem Soc
Autori principali: Stuyver, Thijs, De Proft, Frank, Geerlings, Paul, Shaik, Sason
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2020
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7304891/
https://ncbi.nlm.nih.gov/pubmed/32366103
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.0c02390
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