Analysis of the spectroscopic signatures of the R2-W48F/D84E biferric peroxo intermediate identifies a cis μ-1,2 peroxo coordination geometry. DFT geometry optimizations on both R2-W48F/D84E and R2-wild-type peroxo intermediate models including constraints imposed by the protein also identify the cis μ-1,2 peroxo geometry as the most stable peroxo intermediate structure. This study provides significant insight into the electronic structure and reactivity of the R2-W48F/D84E peroxo intermediate, structurally related cis μ-1,2 peroxo model complexes, and other enzymatic biferric peroxo intermediates.
All Science Journal Classification (ASJC) codes
- General Chemistry
- Colloid and Surface Chemistry