The elimination of molecular chlorine catalyzed by BCl3: an aspect of chloroboron subphthalocyanine formation

This study is focused on the final stage of the formation mechanism of chloroboron subphthalocyanine from boron trichloride and phthalonitrile, in the context of recent work on the earlier stages of this reaction. The results of extensive quantum-chemical energetic, structural, and charge-distribution computations show that a catalytic effect of boron trichloride is most probably essential to explain the fact that molecular chlorine is liberated in the formation of chloroboron subphthalocyanine (reaction 2). This process turns out to be closely concerted (reactions 2a and 2b).