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Creators/Authors contains: "Singh, Mukesh K."

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Geometrical control of the magnetic anisotropy in six coordinate cobalt complexes

https://doi.org/10.1039/D0CC03238G

Saber, Mohamed R. ; Singh, Mukesh K. ; Dunbar, Kim R. ( July 2020 , Chemical Communications)

The geometry of cobalt( ii ) ions in the axially distorted octahedral cation in [Co(MeCN) 6 ](BF 4 ) 2 ( 1 ) was compared to the trigonal prismatic cation in [CoTp py ]PF 6 ( 2 ) which revealed significant differences in magnetic anisotropy. Combined experimental and ab initio CASSCF/NEVPT2 calculations support the observed zero field SMM behaviour for 2 , with easy axis anisotropy, attributed to the rigidity of the trigonal prismatic ligand. Strong transverse anisotropy for 1 leads to significant quantum tunnelling processes.
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