Recent Advances in Antiaromatic Metallacycles Through Computational Chemistry Methods

In recent years, antiaromatic compounds have gained significant attention in optoelectronic materials, catalytic synthesis, and biomedicine due to their unique electronic structures and properties, emerging as a research frontier in organic chemistry. Over the past five years, a variety of novel antiaromatic metallacycles have been reported. Their electronic structures, however, differ significantly from those of conventional antiaromatic systems due to the involvement of transition metal d orbitals. In this context, computational methods, particularly density functional theory, play an important role in evaluating and understanding antiaromaticity. This paper reviews representative examples of antiaromatic metallacycles reported in the past five years, with particular emphasis on the critical role of computational chemistry methods in characterizing their antiaromatic nature, aiming to provide valuable insights for future research in this rapidly evolving area.