- The barrier height in radical-molecule reactions remains an abiding problem
- Accurate prediction of barrier height
- Insight into fundamental mechanisms that provide intuitive understanding
- What systemic characteristics are actually responsible for driving variation in reactivity and why?
- Is there a framework, a coordinate system, that will facilitate the use of electronic structure calculations of tractable scope to calculate barriers?
- Do the quantum mechanical properties of separated species dictate the energy and geometry of the transition state complex?
- Do these quantum mechanical properties quantitatively map into the transition-state/barrier height?
- How can specific orbital interactions that control reactivity be diagnosed?