Fig. 2: Reaction pathways for the benzyl radical self-reaction. | Nature Communications

Fig. 2: Reaction pathways for the benzyl radical self-reaction.

From: Unconventional excited-state dynamics in the concerted benzyl (C7H7) radical self-reaction to anthracene (C14H10)

Fig. 2: Reaction pathways for the benzyl radical self-reaction.The alt text for this image may have been generated using AI.

This reaction leads to phenanthrene (p1) calculated at the CBS-QB3 level theory as extracted from Ref. 14. Novel reaction pathways to anthracene (p2) computed at the G3(MP2,CC)//B3LYP/6-311G(d,p) level of theory in the present work on the singlet and triplet surfaces are color coded in blue and red, respectively. All energies are presented in the unit of kJ mol−1. Carbon and hydrogen atoms are color coded in gray and white, respectively. Cartesian coordinates and vibrational frequencies are provided in Supplementary Table 1.

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