Atomic Partial Charges as Descriptors for Barrier Heights

Journal of Chemical Information and Modeling, vol. 60, pp. 5928–5931

Abstract

Atomic partial charges are found to be valuable descriptors for barrier heights of unimolecular reactions due to the considerable information about the electronic structure embedded in them. If the chemical changes of the reactions are somewhat centralized at a single atom, the respective partial charge is a potentially meaningful descriptor and might outperform bond dissociation energies as descriptors. We propose that atomic partial charges should be considered as barrier height descriptors in future research.

Authors 3

1. Malte Döntgen Aachen Physico-Chemical Fundamentals of Combustion

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University , , ,

   Physico-Chemical Fundamentals of Combustion, RWTH Aachen University, 52062 Aachen, Germany

2. Yann Fenard Aachen Physico-Chemical Fundamentals of Combustion

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University , , ,

   Physico-Chemical Fundamentals of Combustion, RWTH Aachen University, 52062 Aachen, Germany

3. Karl Alexander Heufer corresponding Aachen Physico-Chemical Fundamentals of Combustion

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University , , ,

   Physico-Chemical Fundamentals of Combustion, RWTH Aachen University, 52062 Aachen, Germany