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Molecules 2014, 19(3), 3274-3296; doi:10.3390/molecules19033274

Computational Study of Electron Delocalization in Hexaarylbenzenes

 and *
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510 Coyoacán, México, D.F., Mexico
* Author to whom correspondence should be addressed.
Received: 28 November 2013 / Revised: 7 March 2014 / Accepted: 7 March 2014 / Published: 17 March 2014


A number of hexaarylbenzene compounds were studied theoretically, in order to compare energy changes as a result of the toroidal delocalization effect that is characteristic of all these species. The energy was studied taking advantage of locally designed isodesmic reactions. Results indicate that the amount of aromaticity manifested by each substituent is a factor that should be considered when assessing the quantity of energy dissipated from each aromatic center. The influence of different substituents on electronic delocalization is also analyzed, as well as the role played by their frontier molecular orbitals.
Keywords: toroidal delocalization; hexaarylbenzenes; isodesmic reactions toroidal delocalization; hexaarylbenzenes; isodesmic reactions
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Rios, C.; Salcedo, R. Computational Study of Electron Delocalization in Hexaarylbenzenes. Molecules 2014, 19, 3274-3296.

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