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Syntheses, Crystal Structures and Experimental/Theoretical Magnetic Properties of Two Butterfly Ni II 2 Y III 2 Compounds
Author(s) -
Mandal Shuvankar,
Majumder Samit,
Mohanta Sasankasekhar
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201902302
Subject(s) - crystallography , density functional theory , magnetization , antiferromagnetism , magnetic susceptibility , ferromagnetism , chemistry , crystal structure , single crystal , magnetic field , condensed matter physics , computational chemistry , physics , quantum mechanics
Syntheses, crystal structures and density functional theoretical magnetic properties of [Ni II 2 Y III 2 L 4 (NO 3 ) 2 (MeOH) 2 ] ( 1 ) and [Ni II 2 Y III 2 L 4 (NO 3 ) 2 (H 2 O) 2 ]⋅2H 2 O ( 2 ) and experimental magnetic properties of 2 are described, where H 2 L is the Schiff base ligand, obtained on [1+1] condensation of 3‐ethoxysalicylaldehyde and 2‐aminophenol. When compound 1 was exposed to open atmosphere, compound 2 was formed via single crystal to single crystal transformation. Variable‐temperature (5–300 K) magnetic susceptibility and variable‐field (up to 5 T) magnetization data for 2 reveal ferromagnetic exchange interaction between two Ni II metal ions with J =1.61(0.01) cm –1 . Broken symmetry density functional calculations for both 1 and 2 also reveal the ferromagnetic interaction with J values of 3.6 and 4.3 cm ‐1 , respectively. DFT calculations have also been performed for the only known and magnetically characterized Ni II 2 Y III 2 compound [Et 3 NH] 2 [Ni II 2 Y III 2 (μ 3 ‐OH) 2 (O 2 C t Bu) 10 ]( Inorg. Chem . 2015 , 54 , 5930), reveling nice matching of ferromagnetic interaction in 2 ( J (Exp)=1.61(0.01) cm –1 and J (DFT)=4.3 cm –1 ) and antiferromagnetic interaction in the former ( J (Exp)=‐4.6 cm –1 and J (DFT)=‐5.4 cm –1 ). Comparing the simulations of the magnetic data of [Ni II 2 Y III 2 L 4 (NO 3 ) 2 (H 2 O) 2 ]⋅2H 2 O ( 2 ) and [Ni II 2 Gd III 2 L 4 (NO 3 ) 2 (H 2 O) 2 ]⋅2H 2 O ( Eur. J. Inorg. Chem . 2018 , 2793), the role of diamagnetic metal ion in the values of magnetic parameters in an all‐paramagnetic cluster has been demonstrated in details.