TY - JOUR
T1 - Revisiting the role of octahedral symmetry in the interpretation of spectroscopic properties of [OsF6]2− and PtF6 complexes
AU - Solis-Céspedes, Eduardo
AU - Alvarez-Thon, Luis
AU - Arratia-Perez, Ramiro
AU - Páez-Hernández, Dayán
N1 - Publisher Copyright:
© 2024 The Royal Society of Chemistry.
PY - 2024/5/8
Y1 - 2024/5/8
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 - http://www.scopus.com/inward/record.url?scp=85193716325&partnerID=8YFLogxK
U2 - 10.1039/d4dt01006j
DO - 10.1039/d4dt01006j
M3 - Article
C2 - 38768304
AN - SCOPUS:85193716325
SN - 1477-9226
VL - 53
SP - 9301
EP - 9305
JO - Dalton Transactions
JF - Dalton Transactions
IS - 22
ER -