While sensors for impurities in water are common in the marketplace, the resources used for detecting chemical contaminants often produce waste and are unsustainable for many in the developing world. Furthermore, chemical contaminants, such as fluoride and nitrate can cause serious health effects upon long-term exposure, even at relatively low concentrations. Identification of these target anions is currently being explored through urea-based sensors due to the ability of urea to participate in hydrogen-bonding interactions and modifications through various bridges and fragments. Density Functional Theory (DFT) calculations were performed in Gaussian 16 on a series of bis-urea structures. These calculations explored the influence of the bridges and fragments on sensor-anion interaction energies. Upon full optimization, different bis-urea bridges influenced preferential binding of anions. Furthermore, urea-bound fragments were found to be the most significant influence of interaction energies due to electron withdrawing or electron donating nature of the group. A Molecules-in-Molecules (MIM) based approach was applied to large bis-urea structures, and the predicted interaction energies were highly correlated to the fully optimized energies but at a significantly lower computational cost. Calculations were also performed to explore the colorimetric properties of a subset of fragments as neutral molecules and then incorporated into bis-urea structures. In most cases, λ<sub>max</sub> was found to increase when these compounds interact with anions. The study of the architecture, interaction energy, and colorimetric components of bis-urea sensors using an MIM approach can predict receptors at a reduced computational cost.

Exploring structural, energetic, and colorimetric properties to predict bis-urea sensors of anionic contaminants

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.