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

doi:10.1016/j.cplett.2012.04.005

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 journal › Article › peer-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 language	English
Pages (from-to)	11-15
Number of pages	5
Journal	Chemical Physics Letters
Volume	537
DOIs	https://doi.org/10.1016/j.cplett.2012.04.005
Publication status	Published - 2012 Jun 1
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2012.04.005

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title = "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",

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.",

author = "Asuka Fujii and Hiromasa Hayashi and Seiji Tsuzuki",

note = "Funding Information: This study was supported by Grants-in-Aid for Scientific Research, Project No. 19056001 from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan , and Nos. 20·5015 and 2235001 from JSPS . This work was also supported in part by a Grant-in-Aid for Scientific Research on Innovative Areas {\textquoteleft}Advanced Molecular Transformations by Organocatalysts{\textquoteright} from MEXT.",

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doi = "10.1016/j.cplett.2012.04.005",

language = "English",

volume = "537",

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T1 - Preference of the monodentate contact in the CH/π interaction between an alkyl group and a single phenyl ring

T2 - Stable structures of benzene-ethane clusters

AU - Fujii, Asuka

AU - Hayashi, Hiromasa

AU - Tsuzuki, Seiji

N1 - Funding Information: This study was supported by Grants-in-Aid for Scientific Research, Project No. 19056001 from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan , and Nos. 20·5015 and 2235001 from JSPS . This work was also supported in part by a Grant-in-Aid for Scientific Research on Innovative Areas ‘Advanced Molecular Transformations by Organocatalysts’ from MEXT.

PY - 2012/6/1

Y1 - 2012/6/1

N2 - 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.

AB - 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.

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DO - 10.1016/j.cplett.2012.04.005

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VL - 537

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

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

Abstract

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