Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Abstract

This article provides an overview on an automated reaction path search method called artificial force induced reaction (AFIR). The AFIR method induces various chemical transformations by applying force between pairs of fragments in a system. By pushing fragments from their various mutual orientations or by applying force between various fragment pairs using the AFIR method, many reaction paths can be explored systematically. In this article, the basic ideas and several different implementations are introduced first. Then, its thoroughness in the automated reaction path search is discussed with its applications to two small molecules. In the later part, its versatility is shown with discussing some previous application examples to organic reaction, organometallic catalysis, photoreaction, surface reaction, phase transition, and enzyme reaction. In addition, an attempt of predicting an idea of new synthesis method from scratch on the basis of the concept quantum chemistry‐aided retrosynthetic analysis (QCaRA) is presented, where the AFIR method was used as a reaction path search engine in QCaRA. Finally, future outlook and a comment on the GRRM program in which the AFIR method is available are given.