Experimental and theoretical determination of the accurate CH/π interaction energies in benzene-alkane clusters: Correlation between interaction energy and polarizability

Asuka Fujii, Hiromasa Hayashi, Jae Woo Park, Takaki Kazama, Naohiko Mikami, Seiji Tsuzuki

Research output: Contribution to journalArticlepeer-review

41 Citations (Scopus)

Abstract

The CH/π interaction energies in benzene-alkane model clusters were precisely determined by laser spectroscopy and theoretical calculations. Two-color resonant two-photon ionization spectroscopy was employed to experimentally determine the interaction energies with isomer selectivity. High precision ab initio calculations were also performed to evaluate the CCSD(T) level interaction energies of various isomers at the basis set limit. Binary clusters of benzene with ethane, propane, n-butane, iso-butane, and cyclohexane were studied. The experimental interaction energies were well reproduced by the theoretical evaluations. The magnitude of the interaction energy clearly correlates with the average polarizability of the alkane moiety, demonstrating that the CH/π interaction energy is dominated by the dispersion interaction. On the other hand, the number of C-H groups in contact with the phenyl ring has no relation to the magnitude of the interaction energy, and it indicates that the role of the hydrogen atom in the CH/π interaction is essentially different from that in hydrogen bonds.

Original languageEnglish
Pages (from-to)14131-14141
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number31
DOIs
Publication statusPublished - 2011 Aug 21

ASJC Scopus subject areas

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

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