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 repre sentation using quantum topology (StruQT) approach enables easier interpret ation and discovery of 3D quantitative structure-property relationships (QS PR) in calculated reaction pathways from ab initio methods. StruQT is based on the: atoms in molecules (AIM) theory where the use of critical points i n the electron density distribution is of central importance. The reasons f or using AIM theory are: (a) critical points provide a finite and highly co mpressed representation of a continuous 3D scalar field, (b) it is firmly r ooted in quantum mechanics and (c) it provides a link between traditional c hemical concepts and quantum mechanics which is crucial for the interpretat ion of QSPR models. (C) 2001 Elsevier Science B.V. All rights reserved.