An ab initio and AIM study on the decomposition of phosphite ozonides

DFT calculations at the Becke3PW91/6–31+G(d) level of theory provided optimized geometries, transition states, and wave functions suitable for the study of the reactivity and molecular structure with Atoms-in-molecules (AIM) of phosphite ozonide complexes. These calculations also provided activation energies for the extrusion of singlet oxygen from the ozonides, which occurs in a concerted manner. The molecular species investigated were …