Issue 2, 2024

Theoretical study on the mechanochemical reactivity in Diels–Alder reactions

Abstract

Mechanochemical reactions sometimes give different yields from those under solvent conditions, and such mechanochemical reactivities depend on the reactions. This study theoretically elucidates what governs mechanochemical reactivities, taking the Diels–Alder reactions as an example. Applying mechanical force can be regarded as the deformation of molecules, and the deformation in an orthogonal direction to a reaction mode can lower the reaction barrier. Here, we introduce a dimensionless cubic force constant, a mechanochemical reaction constant. It tells us how easily the deformation can lower a reaction barrier and enables us to compare the mechanochemical reactivities of different reactions. The constants correlate positively with the yields of the mechanochemical Diels–Alder reactions.

Graphical abstract: Theoretical study on the mechanochemical reactivity in Diels–Alder reactions

Article information

Article type
Paper
Submitted
14 sep 2023
Accepted
27 nov 2023
First published
06 dec 2023

Phys. Chem. Chem. Phys., 2024,26, 873-878

Theoretical study on the mechanochemical reactivity in Diels–Alder reactions

W. Sakai, L. Gonnet, N. Haruta, T. Sato and M. Baron, Phys. Chem. Chem. Phys., 2024, 26, 873 DOI: 10.1039/D3CP04465C

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