Dynamic solvation fields: a paradigm shift in solvent effects on chemical reactivity

Area of Science:

• Physical Chemistry
• Chemical Physics
• Computational Chemistry

Background:

• Traditional solvent descriptors (e.g., dielectric constant, polarity) simplify complex solvent environments to static averages.
• These bulk descriptors fail to capture localized, time-resolved solvent interactions crucial for chemical transformations.

Purpose of the Study:

• Advocate for a conceptual shift towards viewing solvents as dynamic solvation fields.
• Explore how solvent dynamics influence transition state stabilization, reactivity, and interfacial processes.
• Propose a framework for a general theory of dynamic solvation fields.

Main Methods:

• Synthesize experimental, computational, and theoretical research from 2015-2025.
• Critically evaluate limitations of continuum and linear-response solvent models.
• Highlight emerging techniques like ultrafast spectroscopy and machine-learned potentials.

Main Results:

• Solvent dynamics actively modulate transition state stabilization and nonequilibrium reactivity.
• Dynamic solvation fields reshape interfacial chemical processes.
• Emerging tools reveal the dynamic role of solvents in chemical reactions.

Conclusions:

• Dynamic solvation fields provide a more faithful and predictive understanding of solvent effects.
• This approach has significant implications for catalysis, nucleation, and thin-film formation.
• A general theory of dynamic solvation fields is proposed for modern physical chemistry.