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

    Authors

    K. R. Lata; N. Sahoo; A. Dubey; R. H. Scheicher; S. R. Badu; R. H. Pink; D. N. Mahato; A. F. Schulte; H. P. Saha; N. B. Maharjan; L. Chow;T. P. Das

    Comments

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    Abbreviated Journal Title

    Hyperfine Interact.

    Keywords

    Deoxy hemoglobin; Hartree-Fock-Roothan procedure; Mossbauer data; HIGH MAGNETIC-FIELD; GAUSSIAN BASIS SETS; SYNTHETIC ANALOGS; DEOXYHEMOGLOBIN; DEOXYMYOGLOBIN; MOSSBAUER; ORIENTATION; GRADIENT; IRON; Physics, Atomic, Molecular & Chemical; Physics, Condensed Matter; Physics, Nuclear

    Abstract

    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 (57m)Fe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Mossbauer spectroscopy measurements. The (57m)Fe 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 (57m)Fe nucleus, is suggested to allow quantitative comparison with our results in the future.

    Journal Title

    Hyperfine Interactions

    Volume

    181

    Issue/Number

    1-3

    Publication Date

    1-1-2008

    Document Type

    Article

    Language

    English

    First Page

    75

    Last Page

    80

    WOS Identifier

    WOS:000260281100010

    ISSN

    0304-3843

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