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Electronic Properties of the Axial Co−C and Co−S Bonds in B12 Systems − A Density Functional Study

✍ Scribed by Lucio Randaccio; Silvano Geremia; Mauro Stener; Daniele Toffoli; Ennio Zangrando

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
446 KB
Volume
2002
Category
Article
ISSN
1434-1948

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✦ Synopsis

The numerous accurate structural data of cobalamins now available allows us to optimize the geometry of these systems, based on a simplified model by using density functional theory (DFT) calculations. This approach, which reproduces the trend of the experimental distances derived from EXAFS and X-ray crystal structures in the corrin macrocycle, permit us to interpret the electronic properties in the NB3-Co-X axial system. In particular, the results are analyzed for cobalamins containing a sulfur ligand which exhibits a ''regular'' trans influence, i.e., when the Co-S bond shortens, the trans Co-NB3 bond lengthens. This feature appears in contrast with an anomalous effect (''inverse'' trans [a

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