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Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Center of Substituted Benzenes Are Due Primarily to through-Space Effects of the Substituents

[Image: see text] Substituent effects in cation/π interactions have been examined using the M05-2X DFT functional and CCSD(T) paired with triple-ζ quality basis sets. In contrast to popular, intuitive models, trends in substituent effects are accounted for primarily by direct, through-space interact...

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Detalhes bibliográficos
Main Authors: Wheeler, Steven E., Houk, K. N.
Formato: Artigo
Idioma:Inglês
Publicado em: 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2787874/
https://ncbi.nlm.nih.gov/pubmed/19219986
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja809097r
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