Fig. 5: Details of DFT calculations of 2a, 2w for mechanism investigation. | Nature Communications

Fig. 5: Details of DFT calculations of 2a, 2w for mechanism investigation.

From: An efficient approach to angular tricyclic molecular architecture via Nazarov-like cyclization and double ring-expansion cascade

Fig. 5

a Computed Gibbs free energy changes of the reaction pathways in CHCl3. b DFT IRC pathway of the formation of 16 for the twice cyclo-expansion process from TS1. c DFT IRC pathway of the formation of 17 for the completed Nazarov cyclization and twice cyclo-expansion process from TS5-2.

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