Electronic structure and bonding in hydroxocobalamin

Spectrochim Acta A Mol Biomol Spectrosc. 2005 May;61(7):1647-52. doi: 10.1016/j.saa.2004.11.066.

Abstract

The electronic structure of hydroxocobalamin (OHCbl) has been calculated by a density functional method, using the orthogonalized linear combination of the atomic orbitals method (OLCAO). The X-ray crystal structure has been determined from synchrotron X-ray diffraction data and the geometry determined was used in the calculations. Comparison with the recently reported electronic structures of cyanocobalamin (CNCbl), methylcobalamin (MeCbl) and adenosylcobalamin (AdoCbl) shows that Mulliken charges (Q*) and bond orders (BO) vary only on the axial fragment.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cobamides / chemistry
  • Crystallization
  • Crystallography, X-Ray / methods*
  • Electrons
  • Hydrogen Bonding
  • Hydroxocobalamin / chemistry*
  • Ligands
  • Models, Molecular
  • Models, Statistical
  • Molecular Conformation
  • Vitamin B 12 / analogs & derivatives
  • Vitamin B 12 / chemistry
  • X-Ray Diffraction

Substances

  • Cobamides
  • Ligands
  • mecobalamin
  • cobamamide
  • Vitamin B 12
  • Hydroxocobalamin