Electronic and steric influence of trans axial base on the stereoelectric properties of cobalamins

Article Abstract:

Density functional theory (DFT) is applied to investigate the relationship between steric and electronic properties of the trans axial base and energetics of Co-C bond cleavage in models of coenzyme B(sub 12). It was demonstrated by using structurally reliable six-coordinate models, B-[Co(super III)(corrin)]-R(super +), that for a given base (B) the energy of homolytic cobalt-carbon bond cleavage correctly follows the Co-C(sub 8) bond lengthening.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Cobalt, Carbon, Density functional theory

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Density functional theory analysis of stereoelectronic properties of cobalamins

Article Abstract:

Density functional theory (DFT) is applied to the calculation of the steric and electronic factors, which might affect the Co-C (sub R) bond activation in coenzyme B (sub 12). The aim of the study is to investigate the stereoelectronic factors, which might affect the Co-C (sub R) bond length in B (sub 12) dependent enzymes using density functional theory.

Chemistry, Physical and theoretical, Physical chemistry, Stereochemistry

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DFT study of structure and vibrations in low-lying spin states of five-coordinated deoxyheme model

Article Abstract:

The results of the DFT (B3LYP) calculations of the structures and force fields of the five spin states of a model deoxyheme (C(sub s) symmetry) are presented. A detailed analysis of low-frequency vibrations and their isotope shifts is given and compared with the experimental resonance Raman spectra.

Analysis, Observations, Molecular structure, Vibration, Vibration (Physics), Heme

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