Preference of the monodentate contact in the CH/π interaction between an alkyl group and a single phenyl ring: Stable structures of benzene-ethane clusters

► The benzene-ethane cluster is a simple but important model for the CH/π interaction. ► Infrared spectra of the cluster were observed. ► Ab initio calculations searched stable structure of the cluster. ► Only the isomer of the monodentate structure was supported.