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Electronic structure and bonding in hydroxocobalamin.

Lizhi Ouyang1, Paul Rulis, Wai-Y Ching

  • 1Department of Physics, University of Missouri-Kansas City, Kansas City, MO 64110, USA.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|April 12, 2005
PubMed
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The electronic structure of hydroxocobalamin was calculated using advanced methods. Its electronic properties, including Mulliken charges and bond orders, were found to vary only on the axial fragment when compared to other cobalamins.

Area of Science:

  • Biochemistry
  • Computational Chemistry
  • Crystallography

Background:

  • Cobalamins, including hydroxocobalamin (OHCbl), are vital B12 vitamers.
  • Understanding their electronic structure is crucial for elucidating their biological functions.
  • Previous studies have reported electronic structures for related cobalamins.

Purpose of the Study:

  • To calculate the electronic structure of hydroxocobalamin (OHCbl).
  • To compare the electronic structure of OHCbl with other cobalamins (CNCbl, MeCbl, AdoCbl).
  • To identify variations in electronic properties among different cobalamin forms.

Main Methods:

  • Density functional theory (DFT) using the Orthogonalized Linear Combination of Atomic Orbitals (OLCAO) method.
  • X-ray crystal structure determination using synchrotron X-ray diffraction.

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  • Comparison of calculated Mulliken charges (Q*) and bond orders (BO) between different cobalamins.

    • Main Results:

    • The electronic structure of OHCbl was successfully calculated.
    • The X-ray crystal structure of OHCbl was determined and utilized in the calculations.
    • Mulliken charges and bond orders showed variations exclusively on the axial fragment when comparing OHCbl to CNCbl, MeCbl, and AdoCbl.

    Conclusions:

    • The electronic structure of hydroxocobalamin is distinct in its axial fragment.
    • Axial fragment electronic properties are key differentiators among cobalamin vitamers.
    • Computational and crystallographic methods provide insights into cobalamin electronic variations.