Spin-orbit effects on the aromaticity of the Re3Cl9 and Re3Br9 clusters

Leonor Alvarado-Soto; Rodrigo Ramírez-Tagle; Ramiro Arratia-Pérez

doi:10.1016/j.cplett.2008.11.020

Spin-orbit effects on the aromaticity of the Re₃Cl₉ and Re₃Br₉ clusters

Leonor Alvarado-Soto
, Rodrigo Ramírez-Tagle
, Ramiro Arratia-Pérez

Universidad Andres Bello

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

41 Citas (Scopus)

Resumen

Here, we report density functional calculations of the electronic structure and nuclear independent chemical shift (NICS) values of the Re₃Cl₉ and Re₃Br₉ clusters including scalar and spin-orbit relativistic effects (ADF + ZORA + SO). Our calculations have shown that both the clusters exhibit aromaticity and that spin-orbit effects decreases aromaticity due to the fact that the 5d_3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals.

Idioma original	Inglés
Páginas (desde-hasta)	94-96
Número de páginas	3
Publicación	Chemical Physics Letters
Volumen	467
N.º	1-3
DOI	https://doi.org/10.1016/j.cplett.2008.11.020
Estado	Publicada - 15 dic. 2008
Publicado de forma externa	Sí

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abstract = "Here, we report density functional calculations of the electronic structure and nuclear independent chemical shift (NICS) values of the Re3Cl9 and Re3Br9 clusters including scalar and spin-orbit relativistic effects (ADF + ZORA + SO). Our calculations have shown that both the clusters exhibit aromaticity and that spin-orbit effects decreases aromaticity due to the fact that the 5d3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals.",

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N2 - Here, we report density functional calculations of the electronic structure and nuclear independent chemical shift (NICS) values of the Re3Cl9 and Re3Br9 clusters including scalar and spin-orbit relativistic effects (ADF + ZORA + SO). Our calculations have shown that both the clusters exhibit aromaticity and that spin-orbit effects decreases aromaticity due to the fact that the 5d3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals.

AB - Here, we report density functional calculations of the electronic structure and nuclear independent chemical shift (NICS) values of the Re3Cl9 and Re3Br9 clusters including scalar and spin-orbit relativistic effects (ADF + ZORA + SO). Our calculations have shown that both the clusters exhibit aromaticity and that spin-orbit effects decreases aromaticity due to the fact that the 5d3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals.

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