Dearden, Heravi, Shen, Arslanian, Shrestha, Mismash, Tinsley, Pay (Brigham Young University)
Faculty Advisor: Dearden, David (Brigham Young University, Chemistry)
Using the Spartan and Ion Molecular Spectrometry Suite (IMoS), we use the 3D modeling to predict stability and molecule favorability. Previously in our experimentation we have seen and proper capping of a host molecule with cucurbit[5]uril. This was different than cucurbit[6]uril as the cap in some cases didn't bond to all the upward oxygens because on the molecular symmetry, thus host enclosure was less favorable in cucurbit[6]uril than cucurbit[5]uril. We also observed in our lab the energy differences using the Extensible Computation Chemistry Environment (ECCE) of cucurbit[5]uril host transfer based on cap and host interactions. These studies show that cucurbit[5]uril with methane as a host is more favorable than outside the cavity. It also shows that methane inside cucurbit[5]uril is more favored than in decamethylcucurbit[5]uril. The studies using computational study will be testable using mass spectrometry, and we predict that the same behavior trend will show using other caps and hosts with cucurbit[5]uril and decamethylcucurbit[5]uril.