Electronic structure and bonding in hydroxocobalamin
Copyright policy )Electronic structure and bonding in hydroxocobalamin
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.
- University of Trieste Italy
- University of Missouri Health System United States
- University of Missouri–Kansas City United States
Models, Molecular, Models, Statistical, Molecular Conformation, Electrons, Hydrogen Bonding, Crystallography, X-Ray, Ligands, Vitamin B 12, X-Ray Diffraction, Hydroxocobalamin, Cobamides, Crystallization
Models, Molecular, Models, Statistical, Molecular Conformation, Electrons, Hydrogen Bonding, Crystallography, X-Ray, Ligands, Vitamin B 12, X-Ray Diffraction, Hydroxocobalamin, Cobamides, Crystallization
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