Fig. 3: Computed ring expansion mechanism.
From: Carbene-activated stannylenes to access selective C(sp3)–H bond scission at the steric limit
DFT-calculated mechanism for the tin amide mediated C–H activation cascade forming 3a at the BP86-D3BJ/Def2-TZVP (PCM = Benzene) level of theory. Gibbs free energies (ΔG298, kcal•mol-1) are given relative to the starting materials. Natural Population Analysis (NPA) charges and Wiberg Bond Indices (WBI) given for 1a and 2a were calculated using NBO-7.
