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The study shows that the inverted ligand field (ILF) concept in ligand field theory (LFT) is flawed. A new model, the d-level breach, better explains electronic changes in transition metal complexes.

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Area of Science:

  • Inorganic Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Ligand field theory (LFT) is approached via LCAO-MO (LFT-MO) or CLF (LFT-CLF) formalisms.
  • These models present conceptual and numerical differences, particularly regarding the LFT-MO concept of an 'inverted ligand field' (ILF).

Purpose of the Study:

  • To evaluate the validity of the LFT-MO ILF concept in explaining structural and reactivity changes in transition metal complexes.
  • To compare the predictive power of LFT-MO and LFT-CLF models for electronic configurations and metal oxidation states.

Main Methods:

  • Computational analysis of formally low-spin d8 and d7 ML4 complexes.
  • Comparison of LFT-MO and LFT-CLF predictions for electronic structure and reactivity.

Main Results:

  • The LFT-MO ILF concept fails to accurately describe structural and reactivity changes with varying ligands or metal oxidation states.
  • LFT-CLF provides a more accurate model, where 'd-level breach' phenomena explain electronic configuration changes better than ILF.
  • D-level breaches correlate with enhanced ligand electrophilicity and abrupt electronic/geometric structure changes, confirmed computationally.

Conclusions:

  • The LFT-CLF 'd-level breach' is a superior descriptor for electronic configurations and reactivity in transition metal complexes compared to the LFT-MO ILF concept.
  • The ILF concept has limited chemical relevance and highlights deficiencies in the LFT-MO model.
  • LFT-CLF offers a more reliable framework for assigning oxidation states and predicting complex behavior.