Fig. 7. Snapshots of the new CH3NO2-mediated sulfonation pathway. (0 fs) H1–O2 hydrogen bond at maximal strength. (224 fs) TS1: proton transfer from benzene to CH3NO2. (404 fs) TS2: proton transfer from CH3NO2 to the primary SO3. (2404 fs) stable benzenesulfonic acid product. Blue arrows indicate the direction of motion of the proton.
