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Spin‐forbidden reactions are frequently encountered when transition metal oxo species are involved, particularly in oxygen transfer reactivity. The computational study of such reactions is challenging, because reactants and products are located on different spin potential energy surfaces (PESs). One possible approach to describe these reactions is the so‐called minimum energy crossing point (MECP) between the diabatic reactants and products PESs. Alternatively, inclusion of spin‐orbit coupling (SOC) effects allows to locate a saddle point on a single adiabatic PES (TS SOC). The TS SOC approach is rarely applied because of its high computational cost. Recently evidence for a TS SOC impact on significantly lowering the activation barrier in dioxygen addition to a carbene‐gold(I)‐hydride complex reaction (Chem. Sci. 2016, 7, 7034–7039) or even on predicting a qualitatively different reaction mechanism in …
Publication date: 
9 Mar 2020

Damiano Ricciarelli, Leonardo Belpassi, Jeremy N Harvey, Paola Belanzoni

Biblio References: 
Volume: 26 Issue: 14 Pages: 3080-3089
Chemistry–A European Journal