Gated Molecular Encapsulation and Reactivity

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The Chemical Structure, Dynamics and Mechanisms Program supports Professor Jovica Badjic of Ohio State University for a project that will examine the utility of a new series of dynamic receptors - gated molecular baskets for developing concepts pertaining to an effective control of chemical reactivity in confined environments. Using computational and experimental tools, the researchers aim to understand and quantify the trafficking of multiple (more than one) molecules to and from molecular baskets, as well as to propose two new, self-assembling and folding, frameworks for controlling the dynamics of hosts and thereby the kinetics of molecular encapsulation. They also aim to gain kinetic control of the recognition by which chiral molecules enter/exit gated molecular hosts. The regulation of such kinetic discrimination via gating is important for developing methods for discriminating stereoisomeric compounds using artificial hosts and investigating a conventional kinetic resolution of enantiomers. This research will also focus on understanding the importance of molecular encapsulation and gating for catalytic oxidation of hydrocarbons. Porphyrin-based baskets will be synthesized and used as models to optimize the oxidation of alkenes and activation of C-H bonds in alkanes that are selectively encapsulated inside the cavity of these novel hosts.Professor Jovica Badjic will attempt to understand the catalytic activation of C-H bonds, which will allow the effective conversion of feedstock chemicals into valuable products. This study will benefit society by creating ways for more effective utilization of our carbon-based energy resources. The proposed research provides excellent training of students and postdocs in challenging syntheses, in organic spectroscopy, kinetics, thermodynamics and computational chemistry and will prepare these students for future careers in academia or industry. The proposed program is designed to align research and teaching by increasing students' awareness of the challenges that our society faces in utilizing limited energy resources. The program will help students to recognize research opportunities that the field of supramolecular chemistry offers toward creating more sophisticated catalysts with a mode of action resembling enzymes. As a part of their diversity plan that focuses on increasing the number of underrepresented minorities (URM) and women on the faculty and in their graduate program, the PI will host an undergraduate student from Alabama A&M University, an historically Black university. The student will be offered a stipend and spend a summer in Professor Badjic's research group to gain research experience.