Structure-property correlation in stabilizing axial magnetic anisotropy in octahedral Co(II) complexes

Stabilizing an easy axis of magnetization in an octahedral Co(II) complex is an extremely challenging task, which is evident from reports that more than 90% possess easy-plane anisotropy. Here, we report a six-coordinate complex, [Co(L 1 ) 4 (Cl) 2 ] (1, L 1 = thiourea [H 2 N-CS-NH 2 ]), that exhibi...

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Bibliographic Details
Published in:Cell Reports Physical Science
Main Authors: Tripathi, Shalini, Vaidya, Shefali, Ahmed, Naushad, Klahn, Emil Andreasen, Cao, Huibo, Spillecke, Lena, Koo, Changhyun, Spachmann, Sven, Klingeler, Rüdiger, Rajaraman, Gopalan, Overgaard, Jacob, Shanmugam, Maheswaran
Format: Article in Journal/Newspaper
Language:English
Published: 2021
Subjects:
ORCA
cobalt
coordination complex
magnetic anisotropy
magnetism
polarized neutron diffraction
single-molecule magnet
Orca
Online Access:https://pure.au.dk/portal/da/publications/structureproperty-correlation-in-stabilizing-axial-magnetic-anisotropy-in-octahedral-coii-complexes(4c6ed749-16c3-4f61-a9c7-092a6c86011c).html
https://doi.org/10.1016/j.xcrp.2021.100404
http://www.scopus.com/inward/record.url?scp=85104419262&partnerID=8YFLogxK
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Summary:Stabilizing an easy axis of magnetization in an octahedral Co(II) complex is an extremely challenging task, which is evident from reports that more than 90% possess easy-plane anisotropy. Here, we report a six-coordinate complex, [Co(L 1 ) 4 (Cl) 2 ] (1, L 1 = thiourea [H 2 N-CS-NH 2 ]), that exhibits a D value of −63(10) cm −1 . The presence of an easy axis of magnetization associated with 1 is experimentally proven by detailed magnetic studies and polarized neutron diffraction studies, and the experimental observations are well corroborated by theoretical calculations. From the combined experimental and theoretical investigations (on 1 and many model systems), we unveil the parameters that control stabilization of negative D in a thermodynamically favorable and air-stable Co(II) ion in the common distorted octahedral geometry. This study paves the way for overcoming the current impediments to alleviate the easy axis of magnetization using rational ligand choice.

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