Experimental and Theoretical Investigations of Organic Reaction Rates and Mechanisms

点击翻译按钮获取中文摘要

This project is funded by the Chemical Structure, Dynamics, and Mechanisms B Program of the Chemistry Division. Professor Kendall N. Houk of the Department of Chemistry and Biochemistry, and Chemical and Biomolecular Engineering is developing new computational methods to understand chemical reactivity, mechanisms, and selectivities. Professor Houk's group has pioneered in this area and continues to demonstrate to organic chemists in how computation is a crucial adjunct to their experimental research. New methods of theory and simulation will be demonstrated for the experimental community. 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.More technically, this project involves calculations of reaction paths and molecular dynamics of organic reactions, including reactions in solution. This group will continue the study of ambimodal reactions that can form several products from one transition state. Specific systems include: the study of synthetically important reactions of the reactive intermediates, carbenes and benzynes; Nickel catalyzed reactions; cation electrostatic catalysts; organocatalysts; cycloaddition reactions; dynamics of molecular machines, solid state rotors, and molecular gears; and the functionalizations of graphene.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.