The reactivity in sterically complex systems was predicted using the Fukui function overlap method that is based on the transition state theory framework. The linkage between reactivity information and energetic quantities was shown using the Fukui overlap integral. The coincidence of electron donating regions on a nucleophile with electron accepting regions on the electrophilic reactant was measured using the overlap integral. It was found that Fukui functions can be used to estimate the reactivity of configurations using conventional forcefield-based simulations.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry