CH-π interaction-induced deep orbital deformation in a benzene-methane weak binding system

The nonbonding interaction between benzene and methane, called CH-π interaction, plays an important role in physical, chemical, and biological fields. CH-π interaction can decrease the system total energy and promote the formation of special geometric configurations. This work investigates systemically the orbital distribution and composition of the benzene-methane complex for the first time using ab initio calculation based on different methods and basis sets. Surprisingly, we find strong deformation in HOMO-4 and LUMO+2 induced by CH-π interaction, extending the general view that nonbonding interaction does not cause orbital change of molecules.

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