Computational study of electron delocalization in hexaarylbenzenes

Citlalli Rios1, Roberto Salcedo2

  • 1Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510 Coyoacán, México, D.F., Mexico.

Summary

Hexaarylbenzene compounds were theoretically studied to understand toroidal delocalization. Aromaticity of substituents influences energy dissipation, affecting electronic delocalization and molecular orbitals.

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