Structure and stability of (ClBNH)n clusters

The structures and thermodynamic properties of imidochloroboranes (ClBNH)n (n = 1–16) have been investigated theoretically at the B3LYP/6-31G∗ level of theory. Needle-shaped oligomers that violate the ‘isolated square rule’ are found to be more stable than cage isomers. Generation of the gas-phase (ClBNH)n clusters is favorable thermodynamically starting from BCl3 and NH3. This makes these species possible intermediates involved in the gas-phase generation of BN nanoparticles.