Exploring Chemistry under Vibrational Strong Coupling

Exploring Chemistry under Vibration Strong Coupling: In the past several years, it has been shown experimentally that a cavity quantum electrodynamics phenomenon called vibrational strong coupling (VSC) can change chemical reactivity. This includes modification of reaction kinetics, product distributions and binding thermodynamics.

VSC relies on the formation of hybrid light-matter states created by coupling molecular vibrations to photonic cavities. VSC utilizes light-matter interactions, without the need for any light as such, to modify the molecular wavefunction.

The possibility of modifying chemical reactivity with VSC has generated considerable excitement in both academia and industry around the world. However, nobody is yet able to predict the outcome of chemical reactions under VSC. We lack an established theoretical framework and have only a limited number of experimental studies to rely on.

This poses both a fundamental question and an impediment towards any future application.

There is now a clear need for a systematic approach to reach a new level of insight and understanding of the underlying mechanisms at play in this phenomenon.

This project proposes a systematic approach to study chemical reactivity under VSC in order to establish when and how VSC affects reactions and their mechanism.

A single reaction, acyl substitution, which occurs on many structurally different substates will be examined in depth using tools like Hammett mapping and Eyring analysis.

Subsequently, different reactions of a single functional group, being the carbonyl group, will be screened for VSC effects.

All of this serves to uncover any pattern of effects experimentally and will generate a rich data set which can be used by theory groups construct new models and verify existing ones.