Revisiting the role of octahedral symmetry in the interpretation of spectroscopic properties of [OsF6]2− and PtF6 complexes

Eduardo Solis-Céspedes; Luis Alvarez-Thon; Ramiro Arratia-Perez; Dayán Páez-Hernández

doi:10.1039/d4dt01006j

Revisiting the role of octahedral symmetry in the interpretation of spectroscopic properties of [OsF₆]²⁻ and PtF₆ complexes

Eduardo Solis-Céspedes
, Luis Alvarez-Thon
, Ramiro Arratia-Perez
, Dayán Páez-Hernández

Universidad Católica del Maule
Universidad Andres Bello

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

2 Scopus citations

Abstract

The electronic structure of [OsF₆]²⁻ and PtF₆ complexes was studied by means of CASSCF/NEVPT2 multiconfigurational calculations, including spin-orbital coupling, which is very relevant in the case of these metals. From these calculations, it is possible to establish that in the octahedral symmetry (O_h), the ground state is non-magnetic (J_eff = 0) because of the strong ligand field, and the interaction with paramagnetic excited states is almost negligible, resulting in a non-magnetic behavior, which is in agreement with the experimental evidence.

Original language	English
Pages (from-to)	9301-9305
Number of pages	5
Journal	Dalton Transactions
Volume	53
Issue number	22
DOIs	https://doi.org/10.1039/d4dt01006j
State	Published - 8 May 2024

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abstract = "The electronic structure of [OsF6]2− and PtF6 complexes was studied by means of CASSCF/NEVPT2 multiconfigurational calculations, including spin-orbital coupling, which is very relevant in the case of these metals. From these calculations, it is possible to establish that in the octahedral symmetry (Oh), the ground state is non-magnetic (Jeff = 0) because of the strong ligand field, and the interaction with paramagnetic excited states is almost negligible, resulting in a non-magnetic behavior, which is in agreement with the experimental evidence.",

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AU - Solis-Céspedes, Eduardo

AU - Alvarez-Thon, Luis

AU - Arratia-Perez, Ramiro

AU - Páez-Hernández, Dayán

PY - 2024/5/8

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N2 - The electronic structure of [OsF6]2− and PtF6 complexes was studied by means of CASSCF/NEVPT2 multiconfigurational calculations, including spin-orbital coupling, which is very relevant in the case of these metals. From these calculations, it is possible to establish that in the octahedral symmetry (Oh), the ground state is non-magnetic (Jeff = 0) because of the strong ligand field, and the interaction with paramagnetic excited states is almost negligible, resulting in a non-magnetic behavior, which is in agreement with the experimental evidence.

AB - The electronic structure of [OsF6]2− and PtF6 complexes was studied by means of CASSCF/NEVPT2 multiconfigurational calculations, including spin-orbital coupling, which is very relevant in the case of these metals. From these calculations, it is possible to establish that in the octahedral symmetry (Oh), the ground state is non-magnetic (Jeff = 0) because of the strong ligand field, and the interaction with paramagnetic excited states is almost negligible, resulting in a non-magnetic behavior, which is in agreement with the experimental evidence.

UR - https://www.scopus.com/pages/publications/85193716325

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JO - Dalton Transactions

JF - Dalton Transactions

IS - 22

ER -

Revisiting the role of octahedral symmetry in the interpretation of spectroscopic properties of [OsF₆]²⁻ and PtF₆ complexes

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