Aromaticity and Induced Current Study of C8H8( n+2) (n = −6, −4, −2, 0): In the Viewpoint of Huckel’s Rule


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Abstract

The (4n+2)π aromatic systems are studied in variants of C8H8(
n+2)
(n = −6, −4, −2, 0) via the localized orbital localization (LOL) and the electron localized function (ELF) by considering the induced current density. In this work, a four-electron dia-tropic (aromatic) ring current for (4n+2)π variants of C8H8(
n+2)
(n = −6, −4, −2, 0) and a two-electron paratropic (anti-aromatic) current for (4n)π arepredicted. With the HOMO and LUMO energies and also the HOMO/LUMO overlap in the whole space, it is possible to predict the transition states from delocalized currents in carbocyclic compounds to nitrogen-localized currents in all heterocyclic compounds in viewpoint of aromaticity and antiaromaticity. In addition, NICS and SNICS values confirm the degree of aromaticity and antiaromaticity in these rings.

About the authors

M. Monajjemi

Department of Chemical Engineering, Central Tehran Branch

Author for correspondence.
Email: Maj.monajjemi@iauctb.ac.ir
Iran, Islamic Republic of, Tehran

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