Electronic and steric influence of trans axial base on the stereoelectronic properties of cobalamins
作者： Pawel M. Kozlowski , Marek Z. Zgierski
DOI: 10.1021/JP040373C
关键词:
摘要: Density functional theory (DFT) has been applied to investigate the relationship between steric and electronic properties of trans axial base energetics Co−C bond cleavage in models coenzyme B12. By using structurally reliable six-coordinate models, B-[CoIII(corrin)]-R+, it was shown that for a given (B) energy homolytic cobalt−carbon correctly follows Co−CR lengthening. For ligand (R) dissociation is very weakly dependent on correlates with its basicity. Analysis five-coordinate homolysis products, B-[CoII(corrin)]+, shows CoII−NB length range ∼2.2 A, slightly shorter comparison analogues, while heterolysis B-[CoIII(corrin)]+2, have CoIII−NB significantly ∼1.9 A. This noticeable difference suggests controlling Co−NB could be an effective way promote biologically important th...
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