Stress, strain and chemical reactivity: a theoretical analysis

The relation between stress, strain and chemical reactivity is described on the basis of several examples ranging from organic chemistry to surface chemistry and heterogeneous catalysis. A quantum chemical approach is used to understand the influence of strain on the energy of the initial and transition states for the chemical reaction. Reactivity is shown to correlate with the strain relief between these two states. In the case of surface chemistry on metals, both compressive or tensile strain can lead to an enhance reactivity, whether the influence of strain is dominant on the initial or transition state respectively.