Vitamin B12 Research Today is a free monthly online journal that collates and summarizes the latest research about Vitamin B12, including details on cyanocobalamin, benefits, supplements, deficiency, side-effects, sources.

Electronic structure and bonding in hydroxocobalamin.

Ouyang L, Rulis P, Ching WY, Slouf M, Nardin G, Randaccio L

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

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.

Published 11 April 2005 in Spectrochim Acta A Mol Biomol Spectrosc, 61(7): 1647-52.
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