Reaction Coordinates and Pathways of Mechanochemical Transformations

摘要: The notions of a reaction path and coordinate are central to chemistry as they provide low-dimensional descriptions complex molecular processes. Here we discuss how define, compute, use the paths for chemical transformations in molecules that subjected mechanical stress thus driven toward regions conformational space otherwise inaccessible both computational studies reality. We further show circuitous nature mechanochemical pathways often makes their one-dimensional description impossible describe multidimensional effects can be detected experimentally.