Please use this identifier to cite or link to this item: https://doi.org/10.1039/d1dt01558c
Title: Towards understanding the magnetism of Os(iv) complexes: an ab initio insight
Authors: Ungur, Liviu 
Pallitsch, Katharina
AlOthman, Zeid A
Al-Kahtani, Abdullah AS
Arion, Vladimir B
Chibotaru, Liviu F
Keywords: Science & Technology
Physical Sciences
Chemistry, Inorganic & Nuclear
Chemistry
SINGLE-MOLECULE MAGNETS
TRANSITION-METAL
BASIS-SETS
RELAXATION
MAGNETIZATION
ANISOTROPY
NO
Issue Date: 9-Aug-2021
Publisher: ROYAL SOC CHEMISTRY
Citation: Ungur, Liviu, Pallitsch, Katharina, AlOthman, Zeid A, Al-Kahtani, Abdullah AS, Arion, Vladimir B, Chibotaru, Liviu F (2021-08-09). Towards understanding the magnetism of Os(iv) complexes: an ab initio insight. DALTON TRANSACTIONS 50 (36) : 12537-12546. ScholarBank@NUS Repository. https://doi.org/10.1039/d1dt01558c
Abstract: The magnetism of a recently synthesizedtrans-[OsIVCl4(κN1-Hind)2] complex (5d4-system), where Hind = 2H-indazole, was studied experimentally and theoretically. Relativistic CASSCF/CASPT2 calculations for this and model [OsIVCl6]2−complexes were employed to understand the nature of the low-lying multiplets. It is found that despite strong metal-ligand covalency they are basically characterized by the total angular pseudo-momentumJ̃originating from the spin-orbit coupling of the ground-state spinS= 1 with the orbital pseudo-momentumL̃= 1 of the OsIVion. The strong spin-orbit interaction also preserves the dominantJ̃= 0 character of the non-magnetic ground state in thetrans-[OsIVCl4(κN1-Hind)2] complex despite significant deviation of the ligand environment of OsIVfrom octahedral symmetry. At the same time the spin-orbit admixture of all multiplets arising from the t2g4strong-field electronic configuration is indispensable for the correct description of magnetic properties of OsIVcomplexes. Moreover, based onab initiocalculations, we argue that the charge-transfer states play an important role in the magnetism of the present and probably other 5d complexes, a situation never encountered for 3d and 4f compounds.
Source Title: DALTON TRANSACTIONS
URI: https://scholarbank.nus.edu.sg/handle/10635/228904
ISSN: 14779226
14779234
DOI: 10.1039/d1dt01558c
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