Atomic Partial Charges as Descriptors for Barrier Heights.

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.