Electronic structure and bonding in hydroxocobalamin.

Lizhi Ouyang; Paul Rulis; Wai-Y Ching; Miroslav Slouf; Giorgio Nardin; Lucio Randaccio

doi:10.1016/j.saa.2004.11.066

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Electronic structure and bonding in hydroxocobalamin.

Lizhi Ouyang·Paul Rulis·Wai-Y Ching·Miroslav Slouf·Giorgio Nardin·Lucio Randaccio

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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.

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Cobamides Crystallization Crystallography, X-Ray Electrons Hydrogen Bonding Hydroxocobalamin Ligands Models, Molecular Models, Statistical Molecular Conformation Vitamin B 12 X-Ray Diffraction Journal Article Research Support, Non-U.S. Gov't

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Lizhi Ouyang, Paul Rulis, Wai-Y Ching, Miroslav Slouf, Giorgio Nardin, Lucio Randaccio. 2005. Electronic structure and bonding in hydroxocobalamin.. https://doi.org/10.1016/j.saa.2004.11.066

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