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

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

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 5d_3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals.

Original language	English
Pages (from-to)	94-96
Number of pages	3
Journal	Chemical Physics Letters
Volume	467
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.11.020
State	Published - 15 Dec 2008
Externally published	Yes

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10.1016/j.cplett.2008.11.020

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title = "Spin-orbit effects on the aromaticity of the Re3Cl9 and Re3Br9 clusters",

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.",

author = "Leonor Alvarado-Soto and Rodrigo Ram{\'i}rez-Tagle and Ramiro Arratia-P{\'e}rez",

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journal = "Chemical Physics Letters",

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AU - Alvarado-Soto, Leonor

AU - Ramírez-Tagle, Rodrigo

AU - Arratia-Pérez, Ramiro

PY - 2008/12/15

Y1 - 2008/12/15

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.

UR - https://www.scopus.com/pages/publications/57049113721

U2 - 10.1016/j.cplett.2008.11.020

DO - 10.1016/j.cplett.2008.11.020

M3 - Article

AN - SCOPUS:57049113721

SN - 0009-2614

VL - 467

SP - 94

EP - 96

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

Abstract

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