TY - JOUR
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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U2 - 10.1016/j.cplett.2012.04.005
DO - 10.1016/j.cplett.2012.04.005
M3 - Article
AN - SCOPUS:84861189219
VL - 537
SP - 11
EP - 15
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -