Using the self-consistent charge extended Hückel procedure, the charge density difference Δϱ at Fe57 nucleus, between hemin and Fe+3 ion is calculated. This is combined with the recent value of the calibration constant, −0.23±0.02a 0 3 mm/sec to obtain an isomer shift of −0.374 mm/sec between hemin and Fe+3 in good agreement with the value −0.392 mm/sec derived from experimental data and the calculated value of the isomer shift of Fe+3 with respect to K3FeF6 from first principle covalency investigations in the latter compound. Δϱ is composed of contributions from core and valence electrons of the same order of magnitude, with the latter being more than one-half of the former. The core contribution is composed of a number of terms of comparable magnitude and differing signs, whose significance is discussed.
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Supported by grant HL 15196-02 from the Heart and Lung Institute of National Institute of Health.
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Chang, J.C., Kim, Y.M., Das, T.P. et al. Theory of isomer shift in hemin. Theoret. Chim. Acta 41, 37–49 (1976). https://doi.org/10.1007/BF00558022
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