Breaking the plane: B5H5 is a three-dimensional structure

Abstract

In this study, we delved into the structure of B₅H₅ and questioned some of its accepted assumptions. By exploring the potential energy surface, we found a new three-dimensional structure as the global minimum. This finding is in contrast with the previously hypothesized planar and cage-like models. Our exploration extends to the kinetic stability of various B₅H₅ isomers, offering insights into the dynamic behavior of these molecules.