Figure 6
From: Shear-activation of mechanochemical reactions through molecular deformation
NEB calculation results for a representative oligomerization reaction. (a) The initial and final states of an oligomerization reaction used for NEB calculations, (b) Representative NEB-calculated MEP for structurally optimized, undeformed cyclohexene molecule (black) and for deformed cyclohexene molecule (red). For the deformed case, the C5-C6 bond of the intact cyclohexene molecule was compressed by ~ 0.06 Å from the average equilibrium bond length. Variables are defined in the text. (c) Mechanical energy, Em, vs. change in reactant state energy, ΔEr, from NEB calculations. Each data point represents an individual NEB calculation with compressive deformation to a specific bond. The fitted dashed line had an R2 value of 0.93 and a slope of ~ 0.81, suggesting that Em ≈ ΔEr. (d) NEB calculated reduction in energy barrier, Em, for a range of deformed bond cases. Em increased quadratically (dashed lines show quadratic fit) with increasing bond deformation.
