Strong orbital deformation due to CH-π interaction in the benzene-methane complex

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)29489-29491
Journal / PublicationPhysical Chemistry Chemical Physics
Issue number44
Online published19 Oct 2015
Publication statusPublished - 28 Nov 2015


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.