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High relaxation barrier in neodymium furoate- based field-induced SMMs

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Table 2Crystallographic data for (1) and (2)
Fig. 1Left: structure of complex (1): (a) coordination environment of Nd(III) ion; (b) 1D polymeric chain running along the a-direction; (c) 3D struc-ture; right: structure of complex (2): (d) coordination sphere; (e) 3D structure, showing the polymeric chain running along the b-axis.
Fig. 2Results of ab initio calculations for compounds (1) (a) and (2) (b): energy levels of Kramers doublets for Nd(III), schematics showing the direc-tion of the EAM of each Nd ion with respect to the coordination polyhedron, and EAM of the Ln ions in polymeric chain.
Fig. 5(a) Heat capacity data as a function of the temperature atlatedbution; magnetic contribution to the heat capacity (per unit ion forcomplex (different magnetic fields for the two complexes, and lattice contri-1) (b) and (2) (c), x = 0.065; ab initio simulations with calcu- g*-factors; the estimated hyperfine contribution is represented bythe dotted line.
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