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. (C) 2001 Elsevier Science B.V. All rights reserved.