Quantum-chemical study of interaction of dipyrrolylmethenes with boron trifluoride and other lewis acids

The geometric parameters and energies of the products of donor-acceptor interaction of dipyrrolylmethenes with BF3 and other inorganic Lewis acids were calculated by quantum-chemical methods. The bond nature and the energies of formation of the donor-acceptor complexes under consideration were analyzed. It was shown that the complexes with p-element fluorides are noticeably stabilized by hydrogen bonds involving the hydrogen atom of the NH group of dipyrrolylmethene and the nearest fluorine atom of a Lewis acid. Hydrogen bonding promotes further elimination of HF in the synthesis of boron fluoride complexes of dipyrrolylmethenes. The energy profile was calculated for the reaction of formation of the boron fluoride complex with dipyrrolylmethene through the intermediate donor-acceptor complex.