Figure 3.
Trajectories for the reaction of 9MG•+ + CH3NH2 simulated at ECM = 0.05 eV, showing (A) methyl-H abstraction, (B) amine-H abstraction, (C) N-terminal addition of CH3NH2 to C2 in 9MG•+, and (D) N-terminal addition of CH3NH2 to C8 in 9MG•+. Each top frame depicts changes of potential energy (left axis) and center-of-mass reactant/product separation (right axis), while the bottom frame shows reactive bond lengths throughout the trajectory. Inset snapshots illustrate product structures, with the abstracting H highlighted in yellow.