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Aromaticity and Induced Current Study of C8H ( n+2)8 (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 C8H ( n+2)8 (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 C8H ( n+2)8 (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.

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Acknowledgments

We are thankful to IAU University for supporting this work and providing the main equipment and mini computing lab for us.

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  1. Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    M. Monajjemi

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  1. M. Monajjemi
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Correspondence to M. Monajjemi.

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The author declares that he has no conflict of interests.

Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 9, pp. 1421–1433.

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Monajjemi, M. Aromaticity and Induced Current Study of C8H ( n+2)8 (n = −6, −4, −2, 0): In the Viewpoint of Huckel’s Rule. J Struct Chem 60, 1361–1374 (2019). https://doi.org/10.1134/S0022476619090014

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  • DOI: https://doi.org/10.1134/S0022476619090014

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