Design and Conformational Analysis of Synthetic Anion Receptors

The main focus of this lab is in the area of supramolecular chemistry of anions – in particular, chloride ions. The researchers use Gaussian at MSI to conduct: DFT studies to optimize receptor design for various anions differing in shape and size; and DFT studies to evaluate conformations of different synthetic receptors both in the anion bound and free state. They also hope to conduct TD-DFT calculations in the future to investigate the origin of absorption and emission characteristics (if any) of the synthetic anion receptors to explore their potential utility as sensors.