Revisiting the role of octahedral symmetry in the interpretation of spectroscopic properties of [OsF6]2- and PtF6 complexes.
Dalton Trans
; 53(22): 9301-9305, 2024 Jun 04.
Article
em En
| MEDLINE
| ID: mdl-38768304
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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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Dalton Trans
Assunto da revista:
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Chile
País de publicação:
Reino Unido