Theoretical evaluation explores reaction mechanisms via transition states, suggesting improved methods.
Theoretical evaluation of a reaction mechanism is all about finding the right transition states (TS) but there are no guarantees within the available methods to actually find the one we need. Chemical intuition in the proposal of a mechanism is paramount. Let’s remember that a TS is a critical point on a Potential Energy Surface (PES) that is a minimum in every dimension but one.
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Joaquín Barroso‐Flores (2013) studied this question.
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