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. 2023 Jun 20;88(13):8553–8562. doi: 10.1021/acs.joc.3c00482

Figure 6.

Figure 6

Calculated adiabatic ΔEST energy values (in kcal·mol–1) for the Thiele like compounds T1 to T7 computed at DLPNO-CCSD(T) for quinoidal structures and at B3LYP for the diradical structures. The values in parentheses correspond to the MCI aromaticity index of the triplet state, values in brackets correspond to the MCI aromaticity index of the singlet state, and values in braces correspond to the diradical character of the singlet states. The letters b and p stand for the “boat” or “planar” structures of the singlet electronic states. Please note that compounds with ΔEST < 4–6 kcal·mol–1 can show thermally accessible magnetic activity.