Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10558327 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 6 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Lizhi Ouyang, Paul Rulis, Wai-Y. Ching, Miroslav Slouf, Giorgio Nardin, Lucio Randaccio,