On the 3D → 2D Isomerization of Hexaborane(12)

Abstract

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

Keywords

• boron
• valence isomer
• hexaborane(12)
• planarity
• quantum chemistry
• chemical bond