The cis influence of the corrin in vitamin B 12 models

Penny P. Govender, Isabelle Navizet, Christopher B. Perry, Helder M. Marques

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) calculations on [NH 3[Co(III)(C10-X-corrin)]-CH 3] +, where the C10-H of corrin is replaced by electron-donating or -withdrawing groups, X, explore the cis influence in these vitamin B 12 models. As the electron donating ability of X increases, a normal trans influence is observed: the Co-NH 3 bond weakens while the Co-CH 3 bond strengthens. Surprisingly, though, the Co-CH 3 bond dissociation energy decreases monotonically as the Co-C bond strengthens. This is found to be a consequence of the extent of shortening of the Co-NH 3 during the homolysis reaction.

Original languageEnglish
Pages (from-to)150-155
Number of pages6
JournalChemical Physics Letters
Publication statusPublished - 22 Oct 2012

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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