Electron Diffraction to Gauge the ESP of Halogen Bonding

Halogen bonds are a unique type of interaction that play a crucial role in the development of advanced materials, including catalysts and pharmaceuticals. Traditionally, halogen bonds have been investigated primarily through computational studies and experimental methods involving the analysis of X-ray interactions with materials that exhibit these bonds. In this project, we aim to leverage the interaction of electrons to gain deeper insights into the fundamental nature of halogen bonds. By integrating established computational techniques and X-ray experiments with our innovative electron diffraction approach, we will enhance our understanding of these interactions. The halogen bond is fundamentally an electrostatic interaction. Since electrons are charged particles, their interactions with halogen-bonded materials can yield valuable information about the nature of these bonds. By probing the electrostatic potential directly through electron diffraction, we can unveil intricate details that are often masked in conventional X-ray data. This comparison between our electron experiments and established computational models will not only refine our theoretical frameworks, but also elevate the accuracy of predictions regarding halogen bond interactions. Improving our understanding of these interactions is vital for the design and tailoring of molecules for specific applications, such as selectively binding to essential sites within enzymes to inhibit their activity. Through our project, we will probe both well-characterized and newly synthesized halogen-bonded materials, allowing us to build a comprehensive dataset that will ultimately inform the development of new materials. This research represents a significant step towards harnessing the power of halogen bonds in practical applications, facilitating innovations across various fields.