Through ring umbrella inversion of a molecular rattle

Abstract

We report theoretical investigations on some [Ring]^-Li⁺ compounds, which can exhibit a through ring umbrella like inversion. Our studies predict cyclononatetraenyllithium to be molecular rattle, in which such inversions can occur. The potential energy for the motion is a double well, with an activation barrier of 11.50 kcal/mol. We find that the lithium should go through the ring easily by an excitation to v=17 vibrational level.