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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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| 發表在: | J Am Chem Soc |
|---|---|
| Main Authors: | , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
American Chemical
Society
2020
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| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7735708/ https://ncbi.nlm.nih.gov/pubmed/33180491 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.0c09041 |
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