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Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes
Model systems have been studied using density functional theory to assess the contributions of π-resonance and through-space effects on electrostatic potentials of substituted arenes. The results contradict the widespread assumption that changes in molecular ESPs reflect only local changes in the el...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2806064/ https://ncbi.nlm.nih.gov/pubmed/20161573 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900344g |
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