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Theoretical studies of oxygen binding.

W A Goddard, B D Olafson

    Annals of the New York Academy of Sciences
    |January 1, 1981
    PubMed
    Summary
    This summary is machine-generated.

    The bonding of oxygen (O2) to hemoglobin (Hb) involves iron (Fe) in an intermediate spin state, enabling reversible O2 uptake. This mechanism explains how Hb efficiently transports oxygen throughout the body.

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    Area of Science:

    • Biochemistry
    • Quantum Chemistry
    • Computational Chemistry

    Background:

    • Hemoglobin (Hb) reversibly binds oxygen (O2) for physiological transport.
    • The electronic structure of iron (Fe) within Hb is crucial for this O2 binding.
    • Understanding Fe-O2 interactions requires detailed quantum chemical calculations.

    Purpose of the Study:

    • To elucidate the electronic mechanism of O2 bonding to hemoglobin (Hb).
    • To investigate the role of iron (Fe) electronic states in O2 coordination.
    • To explore how Fe electronic configurations are influenced by ligands.

    Main Methods:

    • Ab initio calculations on idealized portions of the Hb molecule.
    • Analysis of electronic states (quintet, triplet, singlet) of iron.

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  • Examination of Fe intra-atomic exchange terms.

    • Main Results:

    • The Fe-O2 bond forms via coupling of a triplet Fe state to the O2 triplet ground state.
    • The coordination sphere of Fe facilitates access to an intermediate spin state for bonding.
    • Neither Fe diamagnetic excited state nor O2 singlet excited state are involved in FeO2 bond formation.
    • Fe intra-atomic exchange terms store electronic energy during bond formation.

    Conclusions:

    • The electronic structure of iron dictates the reversible binding of oxygen to hemoglobin.
    • Stored electronic energy in Fe can potentially drive enzymatic reactions.
    • Theoretical wavefunctions and orbital descriptions can predict chemical phenomena related to Fe configurations.