title: Electronic structure and bonding in hydroxocobalamin.
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.
authors.affiliation: Department of Physics, University of Missouri-Kansas City, Kansas City, MO 64110, USA.
authors.forename: Lizhi
authors.initials: L
authors.lastname: Ouyang
authors.forename: Paul
authors.initials: P
authors.lastname: Rulis
authors.forename: Wai-Y
authors.initials: WY
authors.lastname: Ching
authors.forename: Miroslav
authors.initials: M
authors.lastname: Slouf
authors.forename: Giorgio
authors.initials: G
authors.lastname: Nardin
authors.forename: Lucio
authors.initials: L
authors.lastname: Randaccio
mesh_terms: D003038:Cobamides / Q000737:chemistry; D003460:Crystallization; D018360:Crystallography, X-Ray / Q000379:methods*; D004583:Electrons; D006860:Hydrogen Bonding; D006879:Hydroxocobalamin / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D014805:Vitamin B 12 / Q000031:analogs & derivatives / Q000737:chemistry; D014961:X-Ray Diffraction
chemical_list: D003038:Cobamides; D008024:Ligands; C019476:mecobalamin; C000913:cobamamide; D014805:Vitamin B 12; D006879:Hydroxocobalamin