Performance of DFT in modeling electronic and structural properties of cobalamins

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DOIResolve DOI: http://doi.org/10.1002/jcc.20454
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TypeArticle
Journal titleJournal of Computational Chemistry
Volume27
Issue12
Pages14291437; # of pages: 9
AbstractComputational modeling of the enzymatic activity of B12-dependent enzymes requires a detailed understanding of the factors that influence the strength of the Co&bond;C bond and the limits associated with a particular level of theory. To address this issue, a systematic analysis of the electronic and structural properties of coenzyme B12 models has been performed to establish the performance of three different functionals including B3LYP, BP86, and revPBE. In particular the cobalt-carbon bond dissociation energies, axial bond lengths, and selected stretching frequencies have been analyzed in detail. Current analysis shows that widely used B3LYP functional significantly underestimates the strength of the Co&bond;C bond while the nonhybrid BP86 functional produces very consistent results in comparison to experimental data. To explain such different performance of these functionals molecular orbital analysis associated with axial bonds has been performed to show differences in axial bonding provided by hybrid and nonhybrid functionals.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327484
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Record identifier3b7ce48b-9102-406c-8933-38af7d3cae87
Record created2009-09-10
Record modified2016-05-09
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