Packing analysis and calculation of sublimation energies of borane crystals

Using known X-ray crystal structures of boranes, some indices related to crystal stability and close-packing are obtained. An examination of possible non-bonded potential functions for boron atoms in crystals is carried out, and by using suitably rescaled hydrocarbon functions, the sublimation energies of boranes are calculated. Correlations with the number of boron atoms in the molecule and molecular volumes are found. Potential energy barriers for large-amplitude molecular reorientations are also calculated and are found to be of the same order of magnitude as lattice energies for many borane crystals. © 1983.