An Anomalous Spin-Polarization Mechanism In High-Spin Manganese(Iii) Porphyrin Complexes
INORGANIC CHEMISTRY（2007）
Abstract
Confluence of NMR for paramagnetic molecules and the complementary density functional theory calculations reveals an anomalous spin-polarization mechanism that is maximized in high-spin d(4) complexes. It is critical to realize this mechanism to correctly rationalize the spin-density distribution around the porphyrin macrocycle.
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Key words
spin polarization
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