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

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

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Resumen

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.

Idioma original	Inglés
Páginas (desde-hasta)	9301-9305
Número de páginas	5
Publicación	Dalton Transactions
Volumen	53
N.º	22
DOI	https://doi.org/10.1039/d4dt01006j
Estado	Publicada - 8 may. 2024

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Química inorgánica

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