Delocalization in Substituted Benzene Dications: A Magnetic Point of View

Autor:	Mesías Orozco‐Ic, Jorge Barroso, Dr. Rafael Islas, Prof. Gabriel Merino
Jazyk:	angličtina
Rok vydání:	2020
Předmět:	aromaticity electron delocalization magnetic responses hypervalency σ-aromaticity Chemistry QD1-999
Zdroj:	ChemistryOpen, Vol 9, Iss 6, Pp 657-661 (2020)
Druh dokumentu:	article
ISSN:	2191-1363
DOI:	10.1002/open.202000105
Popis:	Abstract In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C6R62+ (R=I, At, SeH, SeCH3, TeH, TeCH3), presumably exhibiting concentric aromaticity. Previous studies concluded that in the carbon skeleton, just π‐electrons are delocalized. However, our results support that both the σ‐ and π‐electrons are delocalized in the carbon skeleton, combined with a σ‐delocalization in the external ring. The role of the relativistic effects in these dications is discussed in detail.
Databáze:	Directory of Open Access Journals
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