Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral CoII Complexes

Chemistry : a European Journal
Shefali VaidyaMaheswaran Shanmugam

Abstract

A series of mononuclear tetrahedral CoII complexes with a general molecular formula [CoL2 X2 ] [L=thiourea and X=Cl (1), Br (2) and I (3)] were synthesized and their structures were characterized by single-crystal X-ray diffraction. Direct-current (dc) magnetic susceptibility [χM T(T) and M(H)] and its slow relaxation of magnetization were measured for all three complexes. The experimental dc magnetic data are excellently reproduced by fitting both χM T(T) and M(H) simultaneously with the parameters D=+10.8 cm-1 , g1 =2.2, g2 =2.2, and g3 =2.4 for 1; D=-18.7 cm-1 , giso =2.21 for 2; and D=-19.3 cm-1 , giso =2.3 for 3. The replacement of chloride in 1 by bromide or iodide (in 2 and 3, respectively) was accompanied by a change in both sign and magnitude of the magnetic anisotropy D. Field-induced out-of-phase susceptibility signals observed in 10 % diluted samples of 1-3 imply slow relaxation of magnetization of molecular origin. To better understand the magnetization relaxation dynamics of complexes 1-3, detailed ab initio CASSCF/NEVPT2 calculations were performed. The computed spin Hamiltonian parameters are in good agreement with experimental data. In particular, the calculations unveil the role of halide ions in switching the...Continue Reading

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Citations

Apr 24, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Xiu-Ni HuaWei-Qiang Liao
Nov 27, 2018·Chemical Communications : Chem Comm·Andreea EnachiMarc D Walter
Feb 13, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Alex J MantanonaJeffrey D Rinehart
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Aug 14, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·J HrubýP Neugebauer
Mar 27, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Joydev AcharyaVadapalli Chandrasekhar
Dec 20, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Darunee SertphonDavid J Harding
Jun 30, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Hui-Hui CuiZi-Ling Xue
Dec 19, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Sagar GhoshSasankasekhar Mohanta
Jun 28, 2019·Inorganic Chemistry·Shalini TripathiMaheswaran Shanmugam
Sep 15, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·D V KorchaginS M Aldoshin
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Nov 18, 2021·Chemistry : a European Journal·Sandeep K GuptaRamaswamy Murugavel
Dec 17, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Dong ShaoZhengfang Tian

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