Analyzing bonding pattern of
BxNx clusters via Adaptative Natural
Density Partitioning (AdNDP)
For a more detailed analysis regarding the aromaticity and chemical bond
in BxNx clusters, AdNDP was performed,
representative cases (antiaromatic, aromatic and non-aromatic) are shown
in Fig. 6 and Fig. 7, the remaining systems can be seen in the
supporting information.
The bonding pattern for B2N2 (Fig. 6)
starts with four 2c-2e B-N σ bonds, it is necessary to note that the
bonds are polarized towards N atoms mainly due to their high
electronegativities regarding B atoms. In addition, two σ- and two π-
delocalized 4c-2e bonds fullfilling electron counting rules which
confirms their doubly aromatic character.