The Chemical Structure, Dynamics and Mechanisms Program supports Professor Kendall N. Houk at the University of California- Los Angeles who will continue his excellent work on reaction mechanisms. His research group is the world leader in applications to organic pericyclic reactions. The proposed work spans a broad spectrum from the heavily studied chemical reactions of the last 50 years to quite complex metallo-organic reactions involving many atoms. Evolving advances over work from two decades ago involve the use of dynamics rather than simple reaction pathways to follow and understand chemical reactions. The other advances are the development of computer clusters and programs, which can handle the computation of reaction pathways in molecules with many atoms.
With the support of the Chemical Structure, Dynamics and Mechanisms Program in the Chemistry Division at the National Science Foundation, Dr. Kendall N. Houk will bring leading edge theoretical chemistry concepts and techniques to bear on one of the most essential big problems in chemistry, the understanding of chemical reactivity and reaction mechanisms. Dr Houk's past work shows that he is one of the leaders in the field worldwide, and this proposal will continue studies of reaction mechanisms using quantitative quantum chemical methods. Undergraduate, graduate, and postdoctoral students are all trained in the use of theory and computation as a companion to experiments for the solution of chemical problems. Theoretical support to experimentalists throughout the country is provided through collaborations, leading to joint publications and broadening the horizons of participating experimental and computational scientists. Graduate and postdoctoral students involved in this project meet with Professor Houk on a biweekly basis to present their results and to receive mentoring on professional development as well as their research projects. They also have frequent opportunities to present results at the Houk's Group weekly three-hour meetings, have discussions on research and the research literature, and practice for talks at professional meetings.
The research supported by this National Science Foundation grant has provided new ways to understand chemical reactivity. As a result of this research, chemists will be better able to predict what reactants will combine to give useful chemical compounds. The research is stimulated by chemical mysteries brought to the attention of the Houk group by more than 50 experimentalist collaborators. Using state-of-the-art computational simulation tools, Houk’s group maps out exactly how these reactions work and provides explanations that will guide future experiments. A new theoretical model called the distortion/interaction model has been developed by the Houk group and has been applied during this grant to many reactions. One area of interest is bioorthogonal cycloadditions, a chemical technique to follow biological processes. The distortion/interaction model has shown why strained molecules are highly reactive and useful in these processes. The model has also been used to study functionalization of the new miracle material, graphene. Another area of discovery involved molecular dynamics to explore how reactions happen in real time. The Houk group members supported by this grant learn to use the tools of computational chemistry, quantum mechanics, and molecular dynamics to explore chemistry with computers instead of flasks and chemicals. The graduates of this group will be future leaders of scientific research in computational chemistry.
