Strong orbital deformation due to CH–π interaction in the benzene–methane complex
Literature Information
Jianfu Li, Rui-Qin Zhang
The orbital distribution and composition of the benzene–methane complex have been investigated systemically using ab initio calculations for the first time. Surprisingly, we find strong deformation in the 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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