Reaction MechanismAqueous SolutionBrian ChallisCan construct Quantum-chemical modelsComputed Free Energy Barrier MatchesChemical Sciences
Published
Author Henry Rzepa
The original strategic objective of my PhD researches in 1972-74 was to explore how primary kinetic hydrogen isotope effects might be influenced by the underlying structures of the transition states involved. Earlier posts dealt with how one can construct quantum-chemical models of these transition states that fit the known properties of the reactions.