Issue 31, 2011
From the journal:

Physical Chemistry Chemical Physics

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

Asuka Fujii,*a   Hiromasa Hayashi,a   Jae Woo Park,†a   Takaki Kazama,a   Naohiko Mikamia  and  Seiji Tsuzuki*b  

* Corresponding authors

a Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan
E-mail: asukafujii@m.tohoku.ac.jp

b National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan
E-mail: s.tsuzuki@aist.go.jp

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.

Graphical abstract: Experimental and theoretical determination of the accurate CH/π interaction energies in benzene–alkane clusters: correlation between interaction energy and polarizability

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Article information

DOI
https://doi.org/10.1039/C1CP20203K
Article type
Paper
Submitted
24 Jan 2011
Accepted
08 Apr 2011
First published
13 May 2011

Phys. Chem. Chem. Phys., 2011,13, 14131-14141

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

A. Fujii, H. Hayashi, J. W. Park, T. Kazama, N. Mikami and S. Tsuzuki, Phys. Chem. Chem. Phys., 2011, 13, 14131 DOI: 10.1039/C1CP20203K

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