Gas-phase and Solution Reactivity Studies on para-Benzyne Analogs and Related Bi, Tri- and Tetraradicals

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With this award, the Chemical Structure, Dynamics and Mechanisms Program is supporting fundamental research of Professor Hilkka Kenttämaa at Purdue University. Professor Kenttämaa and her students explore the reactivity of a variety of highly reactive radical species with up to four radical sites in the gas phase by using Fourier-transform ion cyclotron resonance and linear quadrupole ion trap mass spectrometry and in solution by using a photoreactor and HPLC/mass spectrometry. High-level quantum chemical calculations are carried out to complement the experimental studies. The information obtained in this research on the factors that control organic bi- and polyradicals' chemical properties improves the fundamental understanding of organic chemistry as well as in the design of bi- and polyradicals with tailored properties for applications such as organic synthesis, development of new organic materials, design of better synthetic antitumor drugs and treatments for aging. More than 20 graduate and 5-10 undergraduate students (including several females and students from underrepresented groups) carry out all aspects of the research under investigator's supervision. Collaborative projects with industrial and academic groups broaden the students' understanding of research and facilitate their development into independent scientists. In this research, methods are developed for the generation and study of a variety of charged aromatic, carbon-centered bi- and polyradicals in the gas phase and in solution. The reactivity and reaction kinetics of the radical species are examined using carefully selected reagents. Experimental studies are complemented by high-level quantum chemical calculations in order to delineate the most important reactivity-controlling parameters in the gas phase and in solution. The ultimate goal is to develop the intellectual framework that allows prediction and tuning the chemical properties of this type of organic bi- and polyradicals in the gas phase and in solution.