Complexes of the noble-gas atoms with borazine: Theoretical insights into structure, stability, and bonding character

The complexes of He, Ne, Ar, Kr and Xe with B3N3H6 were investigated by MP2, CCSD(T), and SAPT ab initio methods, and accurate procedures of bonding analysis. These systems are describable as mono-, di-, and tricoordinated to the N atoms, their stabilities following the order N-mono < N-di < N-tri. The binding energies are within 1 or 2 kcal mol? 1, and the interactions are dominated by the dispersion. The results are compared with those obtained recently from a DFT study on the complexes of He, Ne, Ar, and Kr with larger BN sheets [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].