Encasing the paramagnetic copper(II)-ion by the ring-contracted corrin ligand of vitamin B12

Christoph Kieninger; Klaus Wurst; Daniel Leitner; Luis P. Peters; Dennis F. Dinu; Markus Wiedemair; Marc-Kevin Zaretzke; Martin Bröring; Stephan Hohloch; Klaus R. Liedl; Bernhard Kräutler

doi:10.1039/D5CC02129D

Encasing the paramagnetic copper(ii)-ion by the ring-contracted corrin ligand of vitamin B₁₂†‡

Christoph Kieninger,

^ab Klaus Wurst,

^c Daniel Leitner,^c Luis P. Peters,^bc Dennis F. Dinu,

^bc Markus Wiedemair,

^ab Marc-Kevin Zaretzke,^d Martin Bröring,

^d Stephan Hohloch,

^c Klaus R. Liedl

^bc and Bernhard Kräutler

*^ab

Author affiliations

* Corresponding authors

^a Institute of Organic Chemistry, University of Innsbruck, 6020 Innsbruck, Austria
E-mail: bernhard.kraeutler@uibk.ac.at

^b Center for Molecular Biosciences (CMBI), University of Innsbruck, 6020 Innsbruck, Austria

^c Institute of General, Inorganic & Theoretical Chemistry, University of Innsbruck, 6020 Innsbruck, Austria

^d Institute for Inorganic and Analytical Chemistry, TU Braunschweig, 38106 Braunschweig, Germany

Abstract

The d⁹-Cu(II)-corrin cupribyrate (Cuby) was synthesized in 93% crystalline yield by rapid chelation of Cu²⁺-ions by the metal-free corrin-ligand of vitamin B₁₂. Single crystals of the EPR-active Cuby allowed for the first X-ray structure determination of a Cu-corrin. SCF-calculations provided insights complementary to the experimental data of Cuby and indicated an out-of-plane displacement of the reduced d¹⁰-Cu(I)-ion, consistent with the observed reductive activation of Cuby towards loss of its Cu-center.

Chemical Communications

Encasing the paramagnetic copper(ii)-ion by the ring-contracted corrin ligand of vitamin B₁₂†‡

Abstract

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Encasing the paramagnetic copper(II)-ion by the ring-contracted corrin ligand of vitamin B₁₂

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