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Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compounds
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10.1063/1.4768870
/content/aip/journal/jcp/137/22/10.1063/1.4768870
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4768870
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

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).

Image of FIG. 2.
FIG. 2.

Definition of the angular distortion parameter.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

Scheme of the ΔE HL and ΔE b energy differences. δ corresponds to the deformation between the LS and HS structures.

Image of FIG. 5.
FIG. 5.

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°.

Image of FIG. 6.
FIG. 6.

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).

Image of FIG. 7.
FIG. 7.

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.

Image of FIG. 8.
FIG. 8.

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.

Image of FIG. 9.
FIG. 9.

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.

Image of FIG. 10.
FIG. 10.

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.

Image of FIG. 11.
FIG. 11.

Molecular orbital diagrams of the LS (top) and HS (bottom) states. The arrows indicate the energy changes induced by the angular distortion.

Image of FIG. 12.
FIG. 12.

Plot of ΔE b as function of ΔE HL .

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/content/aip/journal/jcp/137/22/10.1063/1.4768870
2012-12-11
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compounds
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4768870
10.1063/1.4768870
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