Theoretical study of high-pressure effect on cycloaddition and cycloreversion reactions

PhD Program

Speaker

Mohammed Loukili

When

2025/10/06
11:00

Place

Faculty of Psychology

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PhD Thesis defense by Mohammed Loukili

Supervisor: Bo Chen (DIPC, Ikerbasque Research Associate Professor)

This thesis explores the influence of high pressure on cycloaddition and cycloreversion reactions through advanced quantum-chemical simulations. By applying methods such as DFT, multireference approaches, and high pressure solvation models, it examines how compression reshapes potential energy surfaces and alters reaction pathways.

An important contribution is the development of a cavity-based framework that links solvent-inaccessible voids to negative activation volumes, providing a new explanation for pressure-accelerated bond breaking and unusual selectivity patterns. The analysis also identifies general thresholds in activation volume and barrier height that govern pressure-induced mechanistic switches.

These insights not only rationalize longstanding experimental observations but also suggest new strategies that combine photochemical activation with compression to access highly strained cage molecules, including cubane and prismane.

Overall, the work establishes a theoretical foundation for understanding reactivity under extreme conditions and highlights the role of pressure as a powerful tool in synthetic design.