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What Is The Characterificity Of Mniii

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orbital contribution and (iii) the GdII exhibits the largest single-ion spin (S = 7/2) arising from the 4f7 electron configuration. (iv) Although MnIII ion possesses magnetic anisotropy due to Jahn-Teller distortion, it exhibit a comparatively high spin (S =2) and a large maximum entropy value calculated as Rln(2SMn + 1)/MMn = 271 Jkg-1K-1). In view of the above considerations compound 1 could be a good aspirant for magnetic coolers properties. The magnetic entropy changes (-ΔSm), that determine the magnetocaloric properties of 1, can be extracted from the experimental isothermal field dependent magnetization data (Figure 5) using the Maxwell relation: where Bi and Bf are the initial and final applied magnetic fields. The values of …show more content…

Solid lines are a guide for the eye. Theoretical calculations on complex 1 Magnetic anisotropy of the MnIII center In order to support the DMn value extracted from magnetic measurements for compound 1, we have performed post-Hatree Fock ab initio calculations using the MOLCAS8.0 package.19,20 For estimating the zero-field parameter of MnIII, GdIII was replaced by Lu(III). Calculations afford DMn =-3.08 cm-1with E/D = 0.11 cm-1. The computed value agrees well with that obtained from the fitting magnetic data and consistent with zero-field splitting expected for octahedral MnIII ion. The orientation of the D tensor is shown in Figure 6 and the DZZ axis nearly coincides with the Jahn-Teller (J.T) elongated axis. Figure 6. Orientation of the D tensors main components around the MnIII ion. Estimation of Exchange coupling Constant in 1 using DFT While ferromagnetic coupling for {3dGd} complexes are usual, there are not many examples where antiferromagnetic coupling for {3dGd} has been witnessed.10c,12ac,21 Although extensive assessment methods have been undertaken by us 12aand others for the {CuGd} pair, a rigorous benchmarking which include antiferromagnetic exchange is lacking. Here, we intend to address this issue first. Assessing suitable methodology for J calculation in 1 To assess a suitable methodology for computing J

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