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Electrostatics does not dictate the slip-stacked arrangement of aromatic π–π interactions

Benzene dimer has long been an archetype for π-stacking. According to the Hunter–Sanders model, quadrupolar electrostatics favors an edge-to-face CH⋯π geometry but competes with London dispersion that favors cofacial π-stacking, with a compromise “slip-stacked” structure emerging as the minimum-ener...

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Publicado en:Chem Sci
Main Authors: Carter-Fenk, Kevin, Herbert, John M.
Formato: Artigo
Idioma:Inglês
Publicado: The Royal Society of Chemistry 2020
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC8159364/
https://ncbi.nlm.nih.gov/pubmed/34094127
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc02667k
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