Percentages of high spin complexes as functions of the temperature in complexes presenting a LIESST effect for non-diluted materials (top) and for diluted materials (bottom).
Definition of the angular distortion parameter.
Typical angular distortions observed between the LS and HS states in the Fe(L)2(NCS)2 series. Arrows represent the displacement of the atoms (in blue in the xOz plane, in red in the xOy plane). Curve segments linking N atoms model the L bidentate ligands.
Scheme of the ΔE HL and ΔE b energy differences. δ corresponds to the deformation between the LS and HS structures.
PES of the LS and HS states of the cis Fe(NCH)4(CN)2 complex as functions of the Fe-C and Fe-N distances. All X-Fe-Y angles are 90°or 180°.
PES of LS and HS states as functions of both the Fe-X distances characterized by the parameter δ and the X-Fe-Y angular deformations (in degrees).
PEC of the HS and LS states as functions of both δ (see text) and the variation of the angular distortion ΔΦ (see text). No deformation was imposed in the LS state geometrical structure while the deformation is maximal for the HS state one.
Evaluation of E b (in meV) as a function of ΔΦ angular distortion variation parameter in degree. ΔΦ = 0° means that the angular distortion is the same for the LS and HS states.
Evaluation of ΔE HL (in meV) as a function of the ΔΦ angular distortion variation parameter in degree. ΔΦ = 0° means that the angular distortion is the same for the LS and HS states.
Potential energy curves of the LS and HS states as functions of the parameter δ (see text). Different angular distortions characterized by Φ LS have been imposed. δ = −1 (resp. = +1) corresponds to the LS (resp. HS) geometry if any angular distortion is allowed.
Molecular orbital diagrams of the LS (top) and HS (bottom) states. The arrows indicate the energy changes induced by the angular distortion.
Plot of ΔE b as function of ΔE HL .
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