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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Vydáno v:J Am Chem Soc
Hlavní autoři: Stuyver, Thijs, De Proft, Frank, Geerlings, Paul, Shaik, Sason
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2020
On-line přístup: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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