A reaction involving the splitting of N 2 O through the cleavage of the N-O bond with a copper(I) triflate has been recently studied using DFT calculations. As shown in Fig. , the reactant structure was a singlet state with the copper triflate bound to N 2 O. However, the dissociation of N 2 O resulted in the production of singlet N 2 and a triplet copper-oxo species. Thus, the overall reaction exhibited a spin-crossing transition from the singlet The EDC plot in Fig. showed a cleavage of the N-O bond and strengthening of the Cu-O bond as the reaction moved towards the MECP. After the MECP, the plot in Fig. showed a further decrease in the electron density around the N-O bond and a small increase in the electron density of the N-N bond. Furthermore, the EDC around the copper atom reflected changes in the electron density of d orbitals as the copper transitions between oxidation states.