Modeling quantitative structure-property relationships in calculated reaction pathways using a new 3D quantum topological representation

The present article demonstrates how the recently developed structure representation using quantum topology (StruQT) approach enables easier interpretation and discovery of 3D quantitative structure-property relationships (QSPR) in calculated reaction pathways from ab initio methods. StruQT is based on the atoms in molecules (AIM) theory where the use of critical points in the electron density distribution is of central importance. The reasons for using AIM theory are: (a) critical points provide a finite and highly compressed representation of a continuous 3D scalar field, (b) it is firmly rooted in quantum mechanics and (c) it provides a link between traditional chemical concepts and quantum mechanics which is crucial for the interpretation of QSPR models.