Barrierless path for the photo-induced ring opening reaction of oxirane

What is it about?

We apply a combined TDDFT/QNTO theoretical approach to a prototypical photo-induced ring opening reaction: that of oxirane. The approach is shown to successfully reconnect the adiabatic potential energy curves of a series of oxirane conformations on the basis of their excitation character, revealing a barrierless path for the reaction that is consistent with the traditional Gomer-Noyes mechanism derived by considering experimental results.

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Why is it important?

Based on our approach, many interesting photophysics/photochemistry analyses can be performed. For example, we can connect excited states associated with different geometries so that a reaction path is revealed. Specific excitations of molecules with low, or complete lack of symmetry, can also be readily identified among numerous other excitations.