Screens for displaying chirality changing mechanisms of a series of peroxides and persulfides from conformational structures computed by quantum chemistry

A great variety of data on molecular structure and changes, accumulated both experimentally and theoretically, need be compacted and classified to extract the information arguably relevant to understand the basic mechanisms of chemical transformations. Here a screen for displaying four-center processes is developed and as an illustration applied to conformations involving torsions around O – O and S – S bonds, extending the structural properties previously calculated in this laboratory. The construction of the screen follows from connections recently established between the classical kinematic mechanism – the four-bar linkage – and the basic ingredient of quantum angular momentum theory – the 6j symbol.