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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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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/PMC2806064/
https://ncbi.nlm.nih.gov/pubmed/20161573
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900344g
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