INDO theoretical examination of the tricyclobutylium ion geometry of the trans-2-vinylcyclopropylcarbinyl cation

Abstract

The tricyclobutylium ion geometry of the trans-2-vinylcyclopropylcarbinyl cation has been compared to the classical “bisected” and “symmetrical” geometries using molecular orbital calculations in the INDO approximation. The tricyclobutylium geometry is significantly less stable than both the bisected and the symmetrical conformations with the bisected conformation preferred. Two types of tricyclobutylium ion geometries have been examined. These results were compared to those in the literature.