Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure

• The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the Fe-57m isomer shift and asymmetry parameter are in very good agreement with the values obtained from Mossbauer spectroscopy measurements. The Fe-57m nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Mossbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the Fe-57m nucleus, is suggested to allow quantitative comparison with our results in the future.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Deoxy hemoglobin

Hartree-Fock-Roothan procedure

Mossbauer data

Physics

Fysik

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