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

Chemical Physics Letters

Volumn 537, Issue , 2012, Pages 11-15

  Fujii, Asuka ^a   Hayashi, Hiromasa ^a   Tsuzuki, Seiji ^b  

^a TOHOKU UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL GROUPS; CONTACT STRUCTURE; HIGH-LEVEL AB INITIO CALCULATIONS; INFRARED SPECTRUM; MONODENTATE STRUCTURE; MONODENTATES; PHENYL RINGS; STABLE STRUCTURES; THEORETICAL CALCULATIONS;

BENZENE; INFRARED SPECTROSCOPY; ISOMERS;

ETHANE;

EID: 84861189219     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.04.005     Document Type: Article

References (29)

1. M. Nishio, M. Hirota, and Y. Umezawa The CH/π Interaction 1998 Wiley-VCH New York
2. M. Nishio Tetrahedron 61 2005 6923
3. M. Nishio, Y. Umezawa, K. Honda, S. Tsuboyama, and H. Suezawa CrystEngComm 11 2009 1757
4. O. Takahashi, Y. Kohno, and M. Nishio Chem. Rev. 110 2010 6049
5. M. Nishio Phys. Chem. Chem. Phys. 13 2011 13873
6. S. Tsuzuki, and A. Fujii Phys. Chem. Chem. Phys. 10 2008 2584
7. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe J. Am. Chem. Soc. 122 2000 3746
8. O. Takahashi Bull. Chem. Soc. Jpn. 74 2001 2421
9. J. Ran, and M.W. Wong J. Phys. Chem. A 110 2006 9702
10. A.L. Ringer, M.S. Figgs, M.O. Sinnokrot, and C.D. Sherrill J. Phys. Chem. A 110 2006 10822
11. Y.-X. Lu, J.-W. Zou, Y.-H. Wang, and Q.-S. Yu Chem. Phys. 334 2007 1
12. J. Hooper, V.R. Cooper, T. Thonhauser, N.A. Romero, F. Zerilli, and D.C. Langreth ChemPhysChem 9 2008 891
13. R.C. Dey, P. Seal, and S. Chakrabarti J. Phys. Chem. A 113 2009 10113
14. M. Schauer, and E.R. Bernstein J. Chem. Phys. 82 1985 726
15. K. Shibasaki, A. Fujii, N. Mikami, and S. Tsuzuki J. Phys. Chem. A 110 2006 4397
16. A. Fujii, H. Hayashi, J.W. Park, T. Kazama, N. Mikami, and S. Tsuzuki Phys. Chem. Chem. Phys. 13 2011 14131
17. S. Morita, A. Fujii, N. Mikami, and S. Tsuzuki J. Phys. Chem. A 110 2006 10583
18. R.H. Page, Y.R. Shen, and Y.T. Lee J. Chem. Phys. 88 1988 5362
19. J. Frisch et al., Gaussian 03 (Revision D.01), Gaussian, Inc., Wallingford, CT, 2004.
20. C. Mller, and M.S. Plesset Phys. Rev. 46 1934 618
21. M. Head-Gordon, J.A. Pople, and M.J. Frisch Chem. Phys. Lett. 153 1988 503
22. B.J. Ransil J. Chem. Phys. 34 1961 2109
23. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
24. C. Minejima, T. Ebata, and N. Mikami Phys. Chem. Chem. Phys. 4 2002 1537
25. T. Shimanouchi, Tables of Molecular Vibrational Frequencies, Consolidated, National Standard Reference Data Series, vol. 1, National Bureau of Standards, Washington DC, 1972.
26. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and A. Fujii J. Phys. Chem. A 110 2006 10163
27. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe J. Am. Chem. Soc. 122 2000 11450
28. S. Tsuzuki, K. Honda, A. Fujii, T. Uchimaru, and M. Mikami Phys. Chem. Chem. Phys. 10 2008 2860
29. P. Flukiger, H.P. Luthi, S. Portmann, J. Weber, Molekel 4.3, Swiss Center for Scientific Computing, Manno, 2000-2002.