An improved model for malaria pigment and beta-hematin: Fe(OEP)picrate

作者：Puntharod Ratchada****; Haller Kenneth J^*; Robertson Evan G; Gwee Eunice S H; Izgorodina Ekaterina I; Wood Bayden R^*

来源：Journal of Raman Spectroscopy, 2017, 48(9): 1148-1157.

DOI：10.1002/jrs.5176

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 -hematin, which are spectroscopically identical. The average Fe-N distance, 2.044(12)angstrom, 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 (4) along with the characteristic bands of C-substituted hemes in the ranges of 1621-1639cm(-1) for (as)(CCm) and 750-756cm(-1) for (pyr breathing) similar to -hematin and hemozoin when using near-IR excitation wavelengths. The similarity of the resonance Raman spectral profiles for Fe(OEP)picrate and -hematin, along with the structural results, indicates that Fe(OEP)picrate is an excellent model for understanding the stereochemistry and intermolecular interaction of -hematin.

• 出版日期2017-9