Fig. 4. Charge transfer and density of states calculated using the hybrid functional.

(A) Charge transfer between the molecules (the desorbed acyl and 2-MF) and the zeolite framework in the transition state of the C–C coupling step. (B) The same charge transfer in the absence of the 2-MF molecule. Red and blue indicate charge accumulation (negative charge) and charge depletion (positive charge), respectively. The isosurface corresponds to a charge density of ±0.015 e Å⁻³. (C and D) Plane-averaged charge transfer (see the methods in the Supplementary Materials) of the same area as in (A) and (B). Electron depletion at the desorbed acyl (indicated by dashed circles) via the Bader charge analysis. (E) Projected density of states (PDOS) onto the desorbed acyl species (acylium ion) in (A) and (B).