The effect of strong light-matter interaction on single-molecular reactions

Strong light-matter interactions can either suppress or enhance molecular reactions on the mesoscale. Ab initio quantum electrodynamics methods must be employed to understand the influence of cavity confinement on a single-molecular reaction. Quantum electrodynamics coupled cluster (QED-CC) is one such method where both bosons and fermions can be treated on equal footing quantum mechanically. In this talk, QED-CC is used to elucidate the contribution of strong light-matter interactions on the catalysis of some selected cycloaddition and substitution reactions confined to an optical cavity. The cycloaddition reactions yield a mixture of stereoisomers under typical reaction conditions; however, we demonstrate catalysis dependent on the molecular orientation inside the cavity, which yields a chosen stereoisomer product on demand.