Excited-State Proton Transfer in Solution under Vibrational Strong Coupling.

Area of Science:

• Physical Chemistry
• Quantum Chemistry
• Chemical Dynamics

Background:

• Proton transfer reactions are fundamental in chemical and biological systems.
• Vibrational strong coupling (VSC) is a quantum mechanical phenomenon where molecular vibrations interact strongly with their environment.
• Previous studies on VSC primarily focused on ground-state chemical processes.

Purpose of the Study:

• To investigate the impact of VSC on excited state proton transfer (ESPT) reactions in solution.
• To understand how VSC influences the kinetics and internal dynamics of ESPT.
• To explore the role of cooperative coupling between solvent and photoacid in VSC effects.

Main Methods:

• Theoretical modeling of proton transfer reactions under VSC conditions.
• Simulations of excited state dynamics in coupled photoacid-solvent systems.
• Analysis of reaction rates, internal molecular dynamics, and quantum yields.

Main Results:

• VSC significantly modifies the rates of excited state proton transfer.
• Internal dynamics and quantum yields of the photoacid are substantially altered by VSC.
• Cooperative coupling between the solvent and photoacid enhances the VSC effect on reactivity.

Conclusions:

• VSC demonstrably influences excited state chemical reactivity.
• The findings expand the known scope of VSC effects to excited-state processes.
• This research highlights VSC as a critical factor in controlling photochemical reactions.