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| DOI | 10.1039/C6CP05265G | ||||
| Año | 2016 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
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 C(6)l(6) and C6At6 there is a strong SO influence, in line with the expected relativistic effects of the heavy elements, iodine and astatine.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Ramirez-Tagle, Rodrigo | Hombre |
Universidad Bernardo O'Higgins - Chile
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| 2 | Alvarado-Soto, Leonor | Mujer |
Universidad Bernardo O'Higgins - Chile
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| 3 | Villavicencio-Wastavino, Andres | Hombre |
Universidad Nacional Andrés Bello - Chile
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| 4 | Alvarez-Thon, Luis | Hombre |
Universidad Central de Chile - Chile
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| Fuente |
|---|
| FONDECYT |
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Fondo Nacional de Desarrollo CientÃfico y Tecnológico |