Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction

Abstract With the discovery of cyclo[18]carbon, related theoretical research has become a very hot topic. Due to its unique molecular structure, many derivatives have been derived, especially its isoelectronic molecule cyclo B 9 N 9 . This work focused on the interaction between cyclo B 9 N 9 molecules and explored the nature of their interaction. The interaction of the dimer of cyclo B 9 N 9 was studied, quantum chemical calculation and wave function analysis were carried out, and compared with cyclo[18]carbon to find its commonness. It showed that the interaction between the cyclo B 9 N 9 dimers is a weak electron generating stacking interaction. In addition, the adsorption of cyclo B 9 N 9 was studied, and the interaction of graphene analogues hexagonal boron nitride (h‐BN). Through calculation and analysis, it was found that the adsorption of cyclo B 9 N 9 was much stronger than that of cyclo[18]carbon. In another sense, the π–π stacking interaction of boron nitrogen structure is stronger than that of carbon. To further validate this commonality, B 6 N 6 was selected for the same calculation, and similar conclusions were obtained. It was also found that the more Boron nitrogen (BN), the stronger the stacking interaction.