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

Asuka Fujii, Hiromasa Hayashi, Seiji Tsuzuki

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Infrared spectroscopy has been applied to benzene-ethane clusters to investigate the preferential contact structures due to the CH/π interaction between an alkyl group and a single phenyl ring. Stable structure search of the clusters by high-level ab initio calculations has been also carried out. The observed infrared spectra are well accounted for by the presence of the isomer which has the monodentate structure. The speculated isomer with a tridentate structure has been ruled out by analyses of the observed infrared spectra and theoretical calculations.

Original languageEnglish
Pages (from-to)11-15
Number of pages5
JournalChemical Physics Letters
Volume537
DOIs
Publication statusPublished - 2012 Jun 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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