Theoretical Organic Chemistry
With the ever increasing power of computers and quantum chemical code, there is no doubt that computer modeling of chemical reactions has and will continue to become a more integral component in the development of chemistry. Most of the research described on this and subsequent pages uses medium level quantum chemical calculations to determine important transition states and minima along a reaction pathway. These calculations have been used to validate and predict mechanistic pathways and chemical reactivity.
Effects of Boron Substitution on Metallocenyl Methylium Cations, Radicals, and Anions
Radical Cation Diazo-Cope Rearrangement of N-Allyl Hydrazones
Thermal (2+2) of N-Vinyl Aziridines and Subsequent Electrocyclic Ring Opening
Transition State Complexation and the Pd(II)-Promoted Cope Rearrangement
Cyclopropyl Carbinyl Cations
Carbonium Ions Formed from Tetracoordinate Carbon Acting as a Nucleophile