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: Article

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

Huella dactilar

relativistic effects
Benzene
Orbits
benzene
Astatine
astatine
orbits
Hamiltonians
ring currents
Induced currents
heavy elements
spin-orbit interactions
numerical integration
Iodine
iodine
Density functional theory
Carrier concentration
Current density
current density
scalars

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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
Ramírez-Tagle, Rodrigo ; Alvarado-Soto, Leonor ; Villavicencio-Wastavino, Andrés ; Alvarez-Thon, Luis. / Relativistic effects on the aromaticity of the halogenated benzenes : C6X6, X = H, F, Cl, Br, I, at. En: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, N.º 36. pp. 25751-25755.
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abstract = "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.",
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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, vol. 18, n.º 36, pp. 25751-25755. https://doi.org/10.1039/c6cp05265g

Relativistic effects on the aromaticity of the halogenated benzenes : C6X6, X = H, F, Cl, Br, I, at. / Ramírez-Tagle, Rodrigo; Alvarado-Soto, Leonor; Villavicencio-Wastavino, Andrés; Alvarez-Thon, Luis.

En: Physical Chemistry Chemical Physics, Vol. 18, N.º 36, 2016, p. 25751-25755.

Resultado de la investigación: Article

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T2 - C6X6, X = H, F, Cl, Br, I, at

AU - Ramírez-Tagle, Rodrigo

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AU - Villavicencio-Wastavino, Andrés

AU - Alvarez-Thon, Luis

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N2 - 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.

AB - 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.

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