Fig. 4: Energy profile of the dearomative [5 + 4] cycloaddition reaction of naphthalene-derived VCP. | Nature Communications

Fig. 4: Energy profile of the dearomative [5 + 4] cycloaddition reaction of naphthalene-derived VCP.

From: Photo-induced intramolecular dearomative [5 + 4] cycloaddition of arenes for the construction of highly strained medium-sized-rings

Fig. 4

Calculated at the (U)M062X-D3/def2-TZVPP (SMD, DCM)//(U)B3LYP-D3(BJ)/def2-SVP (SMD, DCM) level of theory. The Gibbs free energies (ΔG) are in kcal mol–1. The values in brown are bond distances (in Å), and the underlined values are Mulliken spin populations at specified atoms.

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