Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis

We studied the bis-allylic proton transferreaction from 1,4-pentadiene to superoxideradical anion (O2·־). Minima andtransition state geometries, as well asthermochemical parameters were computedat the B3LYP/6-311+G(3df,2p)level of theory. The electronic wavefunctions of reactants, intermediates,and...