Fig. 3: Potential energy surfaces for reactions in the VSC regime.

Schematic representations of the reaction mechanisms for a the deprotection of PTA using TBAF and b the solvolysis of PNPA. The electron movement is represented by blue arrows. c, d Difference between the potential energy surfaces for the PTA deprotection/PNPA solvolysis computed with SC-QED-HF and HF. The dark regions are stabilized by the cavity induced effects while bright regions are destabilized. In the top corners we show that the energy for the PES configurations is monotone with respect to the cavity frequency and therefore no resonance effects are observed. The coupling parameters are λ = 0.025 and λ = 0.044 respectively, while the frequencies are in resonance with the experimental Si–C and the C=O vibrational frequencies. In the insets of panel c and d the resonance features of SC-QED-HF are investigated. The yellow star indicates the resonant frequency. The QED effects have been shifted so that at resonance they are equal to zero.