Structural and Energetic Properties of Haloacetonitrile-BCl Complexes: Computations and Matrix-IR Spectroscopy.

The FCHCN-BCl and ClCHCN-BCl complexes were investigated by quantum-chemical computations and low-temperature, matrix-isolation-IR spectroscopy. Theory predicts two stable equilibrium structures, with distinctly different B-N distances, for both complexes. One set of structures, which correspond to the global energy minima, exhibit B-N distances of 1.