Geometry of Molecules. II. Diborane and Ethane

Abstract

The diborane molecule has been investigated in its equilibrium D_2h geometry, in the D_3d (ethane) structure, and three intermediate configurations. Charge‐contour diagrams show that the electron distribution between the boron nuclei is considerably less concentrated than in the boron—bridge‐hydrogen bonds. Calculations for ethane in both equilibrium and bridged‐hydrogen configurations show that the carbon p functions of C₂H₆ play a much greater role in molecular binding than those of boron in B₂H₆ and this fact explains their different geometry.