On the Aromatic Character of 1,2-Dihydro-1,2-azaborine According to Magnetic Criteria

Abstract

The behavior of benzene, 1,2-dihydro-1,2-azaborine, and borazine under a magnetic perturbation is theoretically evaluated to assess how the 1,2-dihydro-1,2-azaborine molecule displays an intermediate character between its hydrocarbon (benzene) and fully boro-nitrogen (borazine) parents. The use of tridimensional visualization tools confirms that “single-value” magnetic properties do not allow one to properly evaluate the whole magnetic behavior and the “magnetic π-aromaticity” of these compounds, since the σ-electron response is also modified due to the introduction of polar B−N bond(s) and has a significant influence on the various magnetic properties.