In this project funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professor Kendall N. Houk of the Department of Chemistry and Biochemistry of the University of California, Los Angeles, will investigate many different aspects of chemical reactivity with the computational methods and computational resources that have been developed in his laboratory. New methods of theory and simulation will be demonstrated for the experimental community, and benchmarks will be provided to guide the use of computations for solutions of problems in chemistry and biochemistry. Theoretical support to experimentalists throughout the country will be provided through collaborations, leading to broadening the horizons of participating experimental and computational scientists. Undergraduates, graduate students, and postdoctorals will all be trained in the use of theory and computation as a companion to experiment for the solutions of chemical problems.
Problems to be investigated in the next funding period center on organic reactivity, organic materials, and devices. Specific examples include: (1) the exploration of quantitative methods to understand and predict mechanisms and reactivities in pericyclic reactions, especially cycloadditions, (2) dynamics of cycloadditions, (3) characterization and design of novel gated hemicarceplex host-guest complexes, (4) the computation of mechanisms of organometallic reactions, and (5) new organic materials chemistry.
