Relativistic effects on the aromaticity of the halogenated benzenes: C6X6, X = H, F, Cl, Br, I, At.

In this study we report about the relativistic effects on the aromaticity of the six hexahalogenated compounds (C6H6, C6F6, C6Cl6, C6Br6, C6I6 and C6At6), via a magnetically induced current density method. All-electron density functional theory (DFT) calculations were carried out using the four-component Dirac-Coulomb (DC) Hamiltonian, including scalar and spin-orbit (SO) relativistic effects. Fully relativistic values of the magnetically induced ring currents were obtained by numerical integration over the current flow.