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Journal of Chemical Physics / Volume 134 / Issue 16 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 134, 164504 (2011); http://dx.doi.org/10.1063/1.3583642 (9 pages)

Intermolecular vibrational modes and orientational dynamics of cooperative hydrogen-bonding dimer of 7-azaindole in solution

Tatsuya Kato1 and Hideaki Shirota1,2

1Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, 1-33 Yayoi, Inage-ku, Chiba 263-8522, Japan
2Department of Chemistry, Faculty of Science, Chiba University, 1-33 Yayoi, Inage-ku, Chiba 263-8522, Japan

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(Received 17 January 2011; accepted 5 April 2011; published online 27 April 2011)

We observed the low-frequency Raman-active intermolecular vibrational modes of 7-azaindole in CCl4 by femtosecond Raman-induced Kerr effect spectroscopy. To understand the dynamical aspects and vibrational modes of 7-azaindole in the solution, the ultrafast dynamics of 1-benzofuran in CCl4 was also examined as a reference and ab initio quantum chemistry calculations were performed for 7-azaindole and 1-benzofuran. The cooperative hydrogen-bonding vibrational bands of 7-azaindole dimer in CCl4 appeared at 89 cm−1 and 105 cm−1 represent the overlap of stagger and wheeling modes and the intermolecular stretching mode, respectively. They are almost independent of the concentration in the solution. We further found from the low-frequency differential Kerr spectra of the solutions with neat CCl4 that the intermolecular motion in the low frequency region below 20 cm−1 was less active in the case of 7-azaindole/CCl4 than in the case of 1-benzofuran/CCl4. The slow orientational relaxation time in 7-azaindole/CCl4 is ∼3.5 times that in 1-benzofuran/CCl4 because of the nature of the dimerization of 7-azaindole.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. EXPERIMENTS AND QUANTUM CHEMISTRY CALCULATIONS
  3. RESULTS AND DISCUSSION
    1. Intermolecular vibrational modes and spectra
    2. Orientational dynamics
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, carbon compounds, density functional theory, hydrogen bonds, intermolecular mechanics, optical Kerr effect, organic compounds, Raman spectra, time resolved spectra, vibrational states

PACS

  • 33.20.Tp

    Vibrational analysis

  • 31.15.E-

    Density-functional theory

  • 33.20.Fb

    Raman and Rayleigh spectra (including optical scattering)

  • 34.20.Gj

    Intermolecular and atom-molecule potentials and forces

  • 31.15.A-

    Ab initio calculations

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3583642

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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