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

Rodrigo Ramírez-Tagle, Leonor Alvarado-Soto, Andrés Villavicencio-Wastavino, Luis Alvarez-Thon

Resultado de la investigación: Contribución a una revistaArtículo

9 Citas (Scopus)

Resumen

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. These values were compared to the spin-free (SO interaction switched off) and non-relativistic values, in order to assess the corresponding contributions to aromaticity. It was found that in C6I6 and C6At6 there is a strong SO influence, in line with the expected relativistic effects of the heavy elements, iodine and astatine.

Idioma originalInglés
Páginas (desde-hasta)25751-25755
Número de páginas5
PublicaciónPhysical Chemistry Chemical Physics
Volumen18
N.º36
DOI
EstadoPublicada - 2016
Publicado de forma externa

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'Relativistic effects on the aromaticity of the halogenated benzenes: C<sub>6</sub>X<sub>6</sub>, X = H, F, Cl, Br, I, at'. En conjunto forman una huella única.

  • Citar esto

    Ramírez-Tagle, R., Alvarado-Soto, L., Villavicencio-Wastavino, A., & Alvarez-Thon, L. (2016). Relativistic effects on the aromaticity of the halogenated benzenes: C6X6, X = H, F, Cl, Br, I, at. Physical Chemistry Chemical Physics, 18(36), 25751-25755. https://doi.org/10.1039/c6cp05265g