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This is a Quantitative Study study.

October 2, 2025ChemPhysChemOpen Access

Solvent Effects on the Selectivity of Ambimodal Dipolar/Diels–Alder Cycloadditions: A Study Using Explicit Solvation Models

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This analysis reveals how explicit solvation models influence PTSB dynamics in Diels–Alder and dipolar cycloadditions.

The study shows that PTSB dynamics are sensitive to the number of water molecules involved, affecting reaction outcomes.
Investigations indicated that using an explicit solvation model leads to different insights into product selectivity in ambimodal cycloadditions.
Utilizing static reaction path calculations and molecular dynamics simulations enhanced the understanding of solvation effects.
The parameter-optimized semiempirical GFN2-xTB method provides accurate results aligned with density functional theory findings.

Matsubuchi et al. (2025) studied this question.

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