Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness–Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes

[Image: see text] In this study, we address the long-standing issue—arising prominently from conceptual density functional theory (CDFT)—of the relative importance of electrostatic, i.e., “hard–hard”, versus spin-pairing, i.e., “soft–soft”, interactions in determining regiochemical preferences. We d...

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Detalles Bibliográficos
Autores principales: Stuyver, Thijs, Shaik, Sason
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7735708/
https://www.ncbi.nlm.nih.gov/pubmed/33180491
http://dx.doi.org/10.1021/jacs.0c09041

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7735708/
https://www.ncbi.nlm.nih.gov/pubmed/33180491
http://dx.doi.org/10.1021/jacs.0c09041

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