Predict relative energies and locations of frontier molecular orbitals for organic molecules of intermediate complexity using linear combinations of atomic orbitals and hybridized orbital approaches.
Perform calculations using ab initio, semi-empirical, density functional, and molecular mechanics approaches to predict energies and structures of ground and transition states.
Use reaction kinetics, linear free energy relationships, isotope labeling, stereo-electronic effects and stereochemical outcomes to determine reaction mechanisms.
Predict reaction mechanisms of major classes of organic reactions, including substitutions, eliminations, additions and radical reactions.
Recognize the impact of non-covalent interactions in complex systems and reaction mechanisms.