Corrole as a Binucleating Ligand: Preparation, Molecular Structure and Density Functional Theory Study of Diboron Corroles

The reactions of BF3·OEt2 with four triaryl corroles (H3Cor) give the complexes [(B2OF2)(Cor)]- in which the corrole acts as a binucleating ligand. The new complexes were fully characterized, including an X-ray crystal structure of the triphenylcorrole complex. Density functional theory calculations support the observation that the boron atoms coordinate in two dipyrromethene sites in a cisoid geometry on one face of the macrocycle rather than in the alternative dipyrromethene/bipyrrole sites. The UV−visible spectra are insensitive to the corrole substituents, consistent with the lack of low-lying orbitals associated with the coordinated boron atoms.