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...

Descripción completa

Detalles Bibliográficos
Autores principales: Stuyver, Thijs, De Proft, Frank, Geerlings, Paul, Shaik, Sason
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304891/
https://www.ncbi.nlm.nih.gov/pubmed/32366103
http://dx.doi.org/10.1021/jacs.0c02390

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304891/
https://www.ncbi.nlm.nih.gov/pubmed/32366103
http://dx.doi.org/10.1021/jacs.0c02390

Ejemplares similares