Computational study on the catalytic control of endo/exo Diels-Alder reactions by cavity quantum vacuum fluctuations.

ABSTRACT: Achieving control over chemical reaction's rate and stereoselectivity realizes one of the Holy Grails in chemistry that can revolutionize chemical and pharmaceutical industries. Strong light-matter interaction in optical or nanoplasmonic cavities might provide the knob to reach such control. In this work, we demonstrate the catalytic and selectivity control of an optical cavity for two selected Diels-Alder cycloaddition reactions using the quantum electrodynamics coupled cluster (QED-CC) method. Herein, we find that by changing the molecular orientation with respect to the polarization of the cavity mode the reactions can be significantly inhibited or selectively enhanced to produce major endo or exo products on demand. This work highlights the potential of utilizing quantum vacuum fluctua

SUBMITTER: Pavosevic F 

PROVIDER: S-EPMC10183045 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature