Abstract
DFT calculations have been carried out to study the detailed mechanisms of the O-abstraction reaction of N2O with Cp2Ti(II). The reaction is initiated by coordination of N2O to Cp2Ti via the N-end to form a linear N2O-coordinated species Cp2Ti(N2O), from which the metal center transfers one of its metal d electrons to one π* orbital of the N2O ligand and gives a bent N2O-coordinated intermediate Cp2Ti←N═N−O. The intermediate then reacts barrierlessly with another molecule of Cp2Ti to form an N2O-bridged intermediate Cp2Ti←N═N−O−TiCp2, from which the singly oxo-bridged product (Cp2Ti)2O is formed with a release of N2. Reactions of N2O with other middle transition metal complexes have also been calculated and discussed. General mechanisms for O-abstraction reactions of N2O with early and middle transition metal complexes have been provided.
Published Version
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