Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 107, Issue 1, Pages 306-315Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp026233p
Keywords
-
Categories
Ask authors/readers for more resources
Density functional theory (DFT) Becke3LYP calculations including full and restricted geometry optimizations are carried out on the complex [Co(Cor)(Benz)(CH3)](+) (Cor = corrin, Benz = benzimidazole), which is a model of B-12 cofactors, and on the products of the two possible heterolytic cleavages of the Co-C bond, [Co(Cor)(Benz)(CH3)], CH3+, [Co(Cor)(Benz)(CH3)](2) (+), and CH3-. The thermodynamics of the heterolytic processes are found to depend very significantly on the distance of the axial ligand from the cobalt. The results are explained through simple molecular orbital reasonings, and their possible implications for the biological reactivity of adenosylcobalamin and methylcobalamin are discussed.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available