Figure 7.

(top) Variation of local atom spin along the reaction coordinate of C-H abstraction (left pane) and of O-H deprotonation (right pane). The atom spin of S, O, N, and H are colored orange, red, blue, and purple, respectively. C(O) and C(ace) refers to the alpha- and beta- hydroxyl carbon atom, and are colored by grey and green, respectively. (bottom) Spin density distribution of typical reactant and product snapshots in H abstraction, and O-H deprotonation, respectively, where the spin density isosurface value is set to 0.01.