On the insertion mechanism of molecular oxygen into a Pd(II)-H bond. Something to add

A DFT study of the mechanistic details of the insertion of molecular oxygen into a palladium(II) hydride bond to form a Pd(II) hydroperoxide was carried out. Results show that singlet and triplet stationary points through which the reaction proceeds are different. Particularly, before the formation of a very stable singlet intermediate the hopping from triplet to singlet surface occurs. Rearrangement of this intermediate structure through a low lying transition state gives formation of the final hydroperoxo complex.