Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 46

As mentioned in Section 2.6, the initial step of studying the reaction mechanism by computational chemistry is the hypotheses of possible pathways. The critical disadvantage of this approach is that the correctness of mechanism depends on the experience of researchers. If the correct pathway of one reaction is ignored, the true one cannot be obtained by theoretical calculation. Although some computational methods based on the full potential energy surface analysis are being applied to the study of reaction mechanism, the computational efficiency limits their application. Maybe artificial intelligence would be the way out for mechanism exploration in the near future. The possible mechanism of an unknown reaction can be obtained directly by analyzing and screening a large number of previous mechanism research information.