Abstract
The charge distribution in crystalline (meso-tetraphenylporphinato)iron(II) has been derived from 10,154 intensity data measured at 120 (5) K. Crystal data are a = 14.992 (2), {angstrom}, c = 13.778 {angstrom}, Z = 4, space group I{bar 4}2d. The data have been analyzed with the aspherical-atom multipole formalism including anharmonic thermal parameters for the iron atom. The deformation density maps indicate preferential occupancy of the d{sub z}2 and d{sub xy} orbitals of the iron atom, a conclusion confirmed by the d-orbital populations derived from the aspherical-atom multipole refinement. The results are in agreement with an SCF-CI calculation by Rohmer and an INDO-CI calculation by Edwards, Weiner, and Zerner and supports the {sup 3}H{sub 2g} state as the leading contributor to the ground state of the complex. The ground-state assignment is in contrast to results on the intermediate spin complex iron(II) phthalocyanine, for which the electron density indicates a {sup 3}E{sub g} ground state. The difference is attributed to the effect of short intermolecular Fe-N contacts in crystalline iron(II) phthalocyanine on the relative order of closely spaced energy levels.
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