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- W2050587718 abstract "The question of why the iron displacement out of the porphyrin plane is enhanced in quintet states of singly ligated iron-porphyrin complexes compared to lower spin states and unligated iron-porphyrin is addressed. The spatial size of the Fe2+ atom is analyzed with respect to different spin states, and it is shown that the ion size decreases with increasing spin state for the d6 electronic configuration. This contradicts the common belief that the iron out-of-plane location in the quintet state of ligated Fe(II)-porphyrins is due to an increased required space of the iron within the porphyrin ring. Therefore, the singlet, triplet, and quintet ground states of imidazole-ligated iron-porphyrin have been calculated employing density functional theory, and the relevant molecular orbitals have been analyzed. Additional comparison with the unligated iron-porphyrin molecules reveals that the enhanced doming in the quintet state is the result of a combination of the weakening of the iron-ring nitrogen bonds by oc..." @default.
- W2050587718 created "2016-06-24" @default.
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- W2050587718 date "2004-04-30" @default.
- W2050587718 modified "2023-09-26" @default.
- W2050587718 title "The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins" @default.
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- W2050587718 doi "https://doi.org/10.1021/jp0489119" @default.
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