title: Reaction Coordinates and Pathways of Mechanochemical Transformations.
abstract: The notions of a reaction path and a reaction coordinate are central to chemistry as they provide low-dimensional descriptions of complex molecular processes. Here we discuss how to define, compute, and use the reaction paths for chemical transformations in molecules that are subjected to mechanical stress and thus driven toward regions of conformational space that are otherwise inaccessible both in computational studies and in reality. We further show that the circuitous nature of mechanochemical pathways often makes their one-dimensional description impossible and describe how multidimensional effects can be detected experimentally.
authors.affiliation: Institute for Computational Engineering and Sciences and ‡Department of Chemistry, University of Texas at Austin , Austin, Texas 78712, United States.
authors.forename: Stanislav M
authors.initials: SM
authors.lastname: Avdoshenko
authors.affiliation: Institute for Computational Engineering and Sciences and ‡Department of Chemistry, University of Texas at Austin , Austin, Texas 78712, United States.
authors.forename: Dmitrii E
authors.initials: DE
authors.lastname: Makarov