Project J - Non-covalent interactions in energy storage materials

Contributing to the greater quest for environmentally sustainable technology, this project seeks to understand the interactions of hydrogen with potential storage materials. Using small mimics and analogs of the well-studied covalent organic frameworks (COF), we study the properties of hydrogen complex formation in the gas-phase. The Obenchain group uses rotational spectroscopy, which allows for a high-quality structure determination of the hydrogen position. This technique is sensitive enough to determine favored hydrogen binding sites and can even detect the subtle differences in the binding caused by the behavior of the ortho/para forms of hydrogen. The majority of our targets contain quadrupolar nuclei, which act as local probes to changes in the electronic structure of a molecule upon hydrogen absorption. Our targets are small enough to compare to both DFT and WFT predictions. In the end, we gain a multifaceted set of experimentally determined properties for benchmarking to a wide-range of theoretical methods.