Animations of Resorcin[4]arene Simulations: Animations of Molecular Dynamics Simulations of Resorcin[4]arenes showing the Vase to Kite switching and Solvent Molecule Effects.

Abstract

A key feature of resorcin[4]arene cavitands is their ability to switch between a close/contracted (Vase) and an open/expanded (Kite) conformation. In the present movies, the Vase-Kite transitions of a quinoxaline- and a dinitrobenzene-based resorcin[4]arene are visualized from simulations using explicit-solvent molecular dynamics (MD) in three solvent environments (vacuum, chloroform and toluene) and at three temperatures (198.15, 243.15 and 298.15 K). A first set of five movies from unbiased MD simulations show a complete Vase-to-Kite transition. as well as between degenerate Kite 1 and Kite 2 forms. Another five movies show solvent-exchange events. A last set of five movies visualize ball-and-stick local elevation umbrella sampling (B&S-LEUS) simulations, which promote interconversion transitions.