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

• Published in: Wiley interdisciplinary reviews. Computational molecular science Vol. 11; no. 6
• Main Authors: Maeda, Satoshi, Harabuchi, Yu
• Format: Journal Article
• Language: English
• Published: Hoboken, USA Wiley Periodicals, Inc 01.11.2021
• Subjects: artificial force induced reaction (AFIR); chemical kinetics; density functional theory; quantum chemical calculation; reaction path network
• ISSN: 1759-0876; 1759-0884
• DOI: 10.1002/wcms.1538

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. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Thoroughness and versatility of an automated reaction path search method called artificial force induced reaction (AFIR) are discussed by showcasing its various application examples.