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Calculated charge distributions coordination environments

The applicability of the major concepts of the PQS model to iron(II) complexes is associated with an axial symmetry of the EDD about the iron atom. Such symmetry is important to establish the correlation between QS and the geometry of the coordination environment. In the case of octahedral complexes, this assumption was confirmed by the results of calculations and by the experimental measurements of the EDD. For example, the deformation electron density (DED) map for sodium nitroprusside (FeBsA geometry) demonstrated a nearly axial charge distribution around the iron atom in the equatorial plane [278]. [Pg.202]

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See also in sourсe #XX -- [ Pg.411 , Pg.412 ]

See also in sourсe #XX -- [ Pg.411 , Pg.412 ]



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Charge calculation

Charge distribution

Coordination environment

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