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.
J. Li and R. Zhang, Phys. Chem. Chem. Phys., 2015, 17, 29489 DOI: 10.1039/C5CP04684J
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