Fig. 9: Potential energy surface for the reactions of 8-pentacyclo[5.4.0.02,6.03,10.05,9]undecylidene carbene (12) and pentacyclo[5.5.0.04,11.05,9.08,12]dodec-2-yne (13). | Nature Communications

Fig. 9: Potential energy surface for the reactions of 8-pentacyclo[5.4.0.02,6.03,10.05,9]undecylidene carbene (12) and pentacyclo[5.5.0.04,11.05,9.08,12]dodec-2-yne (13).

From: Probing the alkylidene carbene–strained alkyne equilibrium in polycyclic systems via the Fritsch–Buttenberg–Wiechell rearrangement

Fig. 9

A In the presence of diene 16. B In the presence of cyclohexene (35). See Supplementary Fig. 8 for a comprehensive analysis of the addition of diene 16 to alkylidene carbene 11 and alkyne 13, and Supplementary Fig. 9–13 for the addition of cyclohexene (35) to alkylidene carbene 11 and alkyne 13. Computed at DLPNO-CCSD(T)/CPCM(benzene)/‌def2-TZVPP//M06/CPCM(benzene)/def2-TZVP. See Supplementary Data 1 for the cartesian coordinates of the optimized structures.

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