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.