Abstract
Synthesis and crystallographic and spectroscopic structural characterization, along with spectral band assignments calculated by using density functional theory (M06L/cc‐pVDZ and B3LYP/6‐31G(d)), are reported for Fe(OEP)picrate as a model for hemozoin (malaria pigment) and its synthetic analog β‐hematin, which are spectroscopically identical. The average Fe–N distance, 2.044(12) Å, and the Raman modes indicate a high‐spin five‐coordinate iron(III) complex. Resonance enhancement is observed for the totally symmetric oxidation state marker band ν4 along with the characteristic bands of Cβ‐substituted hemes in the ranges of 1621–1639 cm−1 for νas(CαCm) and 750–756 cm−1 for ν(pyr breathing) similar to β‐hematin and hemozoin when using near‐IR excitation wavelengths. The similarity of the resonance Raman spectral profiles for Fe(OEP)picrate and β‐hematin, along with the structural results, indicates that Fe(OEP)picrate is an excellent model for understanding the stereochemistry and intermolecular interaction of β‐hematin. Copyright © 2017 John Wiley & Sons, Ltd.
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