Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.

@article{Zhou2017BondingRD,
  title={Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.},
  author={Panpan Zhou and Shubin Liu and Paul W. Ayers and Ruiqin Q. Zhang},
  journal={The Journal of chemical physics},
  year={2017},
  volume={147 13},
  pages={
          134303
        }
}
Condensed-to-atom Fukui functions which reflect the atomic reactivity like the tendency susceptible to either nucleophilic or electrophilic attack demonstrate the bonding trend of an atom in a molecule. Accordingly, Fukui functions based concepts, that is, bonding reactivity descriptors which reveal the bonding properties of molecules in the reaction were… CONTINUE READING