With this renewal award, the Organic and Macromolecular Chemistry Program continues support of the work of Professor Weston T. Borden, of the Chemistry Department at University of North Texas, Denton, TX. This research will involve computational investigations of theoretically interesting organic molecules and the ways in which they react. In particular, the way in which fluoro and trifluoromethyl substituents stabilize a variety of hydrocarbons, containing highly strained rings, will be investigated. The contribution of carbon tunneling to the insertion of carbenes into C-C and C-H bonds at cryogenic temperatures and to intermolecular hydrogen transfer reactions will be calculated. Kinetic isotope effects on both types of reaction, including tunneling contributions, will be computed for comparison with experimental measurements. In addition, several different aspects of hydrogen atom abstraction reactions will be explored.
These projects in computational chemistry will advance fundamental chemical knowledge and understanding and make experimentally testable predictions. Many of these predictions will be tested in collaborations established by the PI. Broader impacts of this research include the education and mentoring of women and underrepresented minorities, inspiration of undergraduates to pursue careers in research, and dissemination of knowledge through multiple collaborations.
