The aromaticity of the [Re 3(μ-X) 3X 9] 3- clusters, X = Cl, Br, i

Leonor Alvarado-Soto; Eduardo Schott V; Ximena Zarate; Ramiro Arratia-Pérez; Rodrigo Ramirez-Tagle

doi:10.1016/j.cplett.2012.07.033

The aromaticity of the [Re ₃(μ-X) ₃X ₉] ^3- clusters, X = Cl, Br, i

Leonor Alvarado-Soto
, Eduardo Schott V
, Ximena Zarate
, Ramiro Arratia-Pérez
, Rodrigo Ramirez-Tagle

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

8 Citas (Scopus)

Resumen

The results of this Letter reveals that the [Re ₃(μ-Cl) ₃Cl ₉] ^3-, [Re ₃(μ-Br) ₃Br ₉] ^3-, [Re ₃(μ-I) ₃I ₉] ^3- clusters exhibit aromaticity and that spin-orbit effect decreases the aromaticity due to the fact that the 5d _3/2 spinors are more contracted than the scalar 5d orbitals. The [Re ₃(μ-I) ₃I ₉] ^3- and [Re ₃(μ-Br) ₃Br ₉] ^3- clusters are the most aromatic clusters. This can be explained by the np _1/2 and np _3/2 spinors radial expectation (〈r〉) values which follows the Cl < Br < I sequence. Thus, the most extended spinors correspond to I and Br ligands, as indicated in the ELF plots. Furthermore we carried out TDDFT calculations which agrees with the fact that [Re ₃(μ-I) ₃I ₉] ^3- should show the highest value of aromaticity.

Idioma original	Inglés
Páginas (desde-hasta)	50-53
Número de páginas	4
Publicación	Chemical Physics Letters
Volumen	545
DOI	https://doi.org/10.1016/j.cplett.2012.07.033
Estado	Publicada - 30 ago. 2012
Publicado de forma externa	Sí

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title = "The aromaticity of the [Re 3(μ-X) 3X 9] 3- clusters, X = Cl, Br, i",

abstract = "The results of this Letter reveals that the [Re 3(μ-Cl) 3Cl 9] 3-, [Re 3(μ-Br) 3Br 9] 3-, [Re 3(μ-I) 3I 9] 3- clusters exhibit aromaticity and that spin-orbit effect decreases the aromaticity due to the fact that the 5d 3/2 spinors are more contracted than the scalar 5d orbitals. The [Re 3(μ-I) 3I 9] 3- and [Re 3(μ-Br) 3Br 9] 3- clusters are the most aromatic clusters. This can be explained by the np 1/2 and np 3/2 spinors radial expectation (〈r〉) values which follows the Cl < Br < I sequence. Thus, the most extended spinors correspond to I and Br ligands, as indicated in the ELF plots. Furthermore we carried out TDDFT calculations which agrees with the fact that [Re 3(μ-I) 3I 9] 3- should show the highest value of aromaticity.",

author = "Leonor Alvarado-Soto and \{Schott V\}, Eduardo and Ximena Zarate and Ramiro Arratia-P{\'e}rez and Rodrigo Ramirez-Tagle",

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T1 - The aromaticity of the [Re 3(μ-X) 3X 9] 3- clusters, X = Cl, Br, i

AU - Alvarado-Soto, Leonor

AU - Schott V, Eduardo

AU - Zarate, Ximena

AU - Arratia-Pérez, Ramiro

AU - Ramirez-Tagle, Rodrigo

PY - 2012/8/30

Y1 - 2012/8/30

N2 - The results of this Letter reveals that the [Re 3(μ-Cl) 3Cl 9] 3-, [Re 3(μ-Br) 3Br 9] 3-, [Re 3(μ-I) 3I 9] 3- clusters exhibit aromaticity and that spin-orbit effect decreases the aromaticity due to the fact that the 5d 3/2 spinors are more contracted than the scalar 5d orbitals. The [Re 3(μ-I) 3I 9] 3- and [Re 3(μ-Br) 3Br 9] 3- clusters are the most aromatic clusters. This can be explained by the np 1/2 and np 3/2 spinors radial expectation (〈r〉) values which follows the Cl < Br < I sequence. Thus, the most extended spinors correspond to I and Br ligands, as indicated in the ELF plots. Furthermore we carried out TDDFT calculations which agrees with the fact that [Re 3(μ-I) 3I 9] 3- should show the highest value of aromaticity.

AB - The results of this Letter reveals that the [Re 3(μ-Cl) 3Cl 9] 3-, [Re 3(μ-Br) 3Br 9] 3-, [Re 3(μ-I) 3I 9] 3- clusters exhibit aromaticity and that spin-orbit effect decreases the aromaticity due to the fact that the 5d 3/2 spinors are more contracted than the scalar 5d orbitals. The [Re 3(μ-I) 3I 9] 3- and [Re 3(μ-Br) 3Br 9] 3- clusters are the most aromatic clusters. This can be explained by the np 1/2 and np 3/2 spinors radial expectation (〈r〉) values which follows the Cl < Br < I sequence. Thus, the most extended spinors correspond to I and Br ligands, as indicated in the ELF plots. Furthermore we carried out TDDFT calculations which agrees with the fact that [Re 3(μ-I) 3I 9] 3- should show the highest value of aromaticity.

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JF - Chemical Physics Letters