Fig. 5

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Calculated reaction pathway for o-benzyne•+ (the C6H4•+ isomer shown) dissociating into (C4H2•+ + C2H2) and then C4H2•+ dissociating into (C3H+ + CH•). The energies of product pairs (P), transitions states (TS), and intermediate minima (I) are given with respect to groundstate benzonitrile•+. In addition to the main sequence shown in red, the energies of (o-benzyne•+ + CNH, P2) and (C4H2•+ + C3H3N, P4) are marked. They represent alternative starting points for the subsequent reactions of o-benzyne•+ and C4H2•+. The pathways leading to P1, P2, and P4 from benzonitrile•+ have been reported recently (Rap et al. 2023; Kamer et al. 2023), so they are not repeated in this figure.
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