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Molecular acidity: A quantitative conceptual density functional theory description
Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task. Using electronic and reactivity properties, one can quantitatively estimate pKa values of acids. In a recent paper [S. B. Liu and L. G. Pedersen, J. Phys. Chem. A 113, 3648 (2009)],...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2855715/ https://ncbi.nlm.nih.gov/pubmed/19894927 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3251124 |
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