Comparison of σ/ π-hole aerogen-bonding interactions based on CH···NgOX (Ng = Kr, Xe; X = F, Cl, Br) complexes.

The geometric structure, energy properties, and electronic properties of the aerogen-bonding interaction formed by CH and NgOX (Ng = Kr, Xe; X = F, Cl, Br) have been studied at the B2PLYP-D3(BJ)/ aug-cc-pVTZ (PP) level. Two kinds of aerogen-bonding interactions were observed among the title systems: the σ-hole and the π-hole complexes. The σ-hole aerogen-bonding complex has a binding energy in the range of - 6.