Scaling Relationships for Binding Energies of Transition Metal Complexes

• In this work, we investigate the trends in binding energies of different reaction intermediates on transition metal complexes for homogeneous catalysis. We find that linear scaling relationships exist between the binding energies of N and NHx (x = 1, 2), analogous to the bond-order formulation well-known in heterogeneous catalysis. This approach provides a new perspective of reactivity trends in transition metal complexes and opens up the possibility of using a descriptor-based approach for investigating homogeneous catalysis. We show the first steps towards this analysis by analyzing a wide range of modified "Schrock-type" catalysts.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

Homogeneous catalysis

Density functional theory

Scaling relations

N-2 reduction

Molybdenum

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