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Relativistic effects significantly stabilize the dicopper core in tyrosinase models, influencing the peroxide and bis(μ-oxo) dicopper(iii) equilibrium. Different relativistic methods show varying accuracy in predicting these crucial chemical bond changes.

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Area of Science:

  • Computational Chemistry
  • Inorganic Chemistry
  • Quantum Chemistry

Background:

  • Tyrosinase model complexes featuring dicopper cores are crucial for understanding biological oxidation mechanisms.
  • The equilibrium between peroxide and bis(μ-oxo) dicopper(iii) species is a key feature of these complexes.
  • Previous studies have explored these complexes, but the impact of relativistic effects was not fully elucidated.

Purpose of the Study:

  • To investigate the impact of relativistic effects on the Cu2O2 bonding motif in tyrosinase model complexes.
  • To compare the accuracy of different relativistic computational methods (ECPs, DKH, ZORA) in describing these effects.
  • To rationalize the observed relativistic effects at the molecular orbital and chemical bond level.

Main Methods:

  • Density Functional Theory (DFT) calculations using the TPSSh/cc-pVTZ+D3BJ level of theory.
  • Application of various relativistic approaches: Effective Core Potentials (ECPs), Douglas-Kroll-Hess (DKH), and Zero-Order Regular Approximation (ZORA).
  • Analysis of relativistic changes using the functional of relativistic overlap change and overlap population bond analysis.

Main Results:

  • Relativistic effects stabilize the O core more than the P core in the dicopper complexes, consistent with literature for smaller systems.
  • DKH and ZORA methods provide similar results, while ECPs tend to underestimate the relativistic stabilization.
  • Relativistic bond stabilization was observed in both peroxide and bis(μ-oxo) dicopper(iii) isomers, with a more dominant effect in the O core.

Conclusions:

  • Relativistic effects play a significant role in the electronic structure and bonding of dicopper cores in tyrosinase models.
  • Accurate theoretical treatment requires careful consideration of relativistic effects, with DKH and ZORA being more reliable than ECPs in this context.
  • The findings highlight the importance of including relativistic corrections for a comprehensive understanding of copper-oxygen chemistry.