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Vol. 25 No. 8 (2013): Vol 25 Issue 8

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Effect of Hydrogen Bond on the n(CºN) Stretching Mode of Acetonitrile in the Binary Mixture (Acetonitrile + Water): A Combined Raman Spectroscopy and Theoretical Study

https://doi.org/10.14233/ajchem.2013.14038
Shun-Li Ou-Yang
Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science and Technology Baotou 014010, P.R. China
Xue-Feng Zhang
Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science and Technology Baotou 014010, P.R. China
Jing-Yao Liu
Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, P.R. China
Zuo-Wei Li
College of Physics, Jilin University, Changchun 130012, P.R. China
Nan-Nan Wu
Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science and Technology Baotou 014010, P.R. China ; School of Rare Earth, Inner Mongolia University of Science and Technology, Baotou 014010, P.R. China
Yan-Yie Tian
College of Physics Science and Technology, China University of Petroleum, Dongying 257061, P.R. China

Corresponding Author(s) : Nan-Nan Wu

woshinannan04@imust.cn

Asian Journal of Chemistry, Vol. 25 No. 8 (2013): Vol 25 Issue 8

Abstract

Hydrogen bond in the binary mixture system of acetonitrile and water has been studied by using experimental Raman spectroscopy and quantum chemical theoretical calculations. Experimentally, the n(CºN) as a marker bond for the degree of hydrogen bond in this binary mixture (acetonitrile + water) has been monitored by Raman spectroscopy. Theoretically, the optimized structures, vibrational frequencies and stabilization energies of the neat acetontrile and the hydrogen-bonded CH3CN…HOH complexes are calculated at the B3LYP/6-311 + G(d,p), MP2/6-311+G(d,p) and CCSD/6-311+G(d,p) levels of theory, respectively. The results show that the wavenumber position of the CºN stretching mode is shifted to higher wavenumber due to the hydrogen bond and the change in the line width (full width half maximum, FWHM) have been explained for neat as well as binary mixtures with different concentrations, in terms of the concentration fluctuation and the microviscosity.

Keywords

Raman spectra Hydrogen bond Line width
Ou-Yang, S.-L., Zhang, X.-F., Liu, J.-Y., Li, Z.-W., Wu, N.-N., & Tian, Y.-Y. (2013). Effect of Hydrogen Bond on the n(CºN) Stretching Mode of Acetonitrile in the Binary Mixture (Acetonitrile + Water): A Combined Raman Spectroscopy and Theoretical Study. Asian Journal of Chemistry, 25(8), 4512–4516. https://doi.org/10.14233/ajchem.2013.14038
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References
  1. D.N. Shin, J.M. Wijnen, J.B.F.N. Engberts and A. Wakisaka, J. Phys. Chem. B, 106, 6014 (2002).
  2. J.B.F.N. Engberts and M.J. Blandamer, Chem. Commun., 1701 (2002).
  3. E. Rissi, E.E. Fileti and S. Canuto, Theor. Chem. Acc., 110, 360 (2003).
  4. S. Schlücker, J. Koster, R.K. Singh and B.P. Asthana, J. Phys. Chem. A, 111, 5185 (2007).
  5. C.L. Perrin and J.B. Nielson, Ann. Rev. Phys. Chem., 48, 511 (1997).
  6. R. Vaidyanathan, S. Natrajan and C.N.R. Rao, J. Mol. Struct., 608, 123 (2002).
  7. H. Lampert, W. Mikenda and A. Karpfen, J. Phys. Chem., 100, 7418 (1996).
  8. K.B. Borisenko, C.K. Bock and I. Hargittai, J. Phys. Chem., 100, 7426 (1996).
  9. A. Kovacs and I. Hargittai, Struct. Chem., 11, 193 (2000).
  10. M. Fores and S. Scheiner, Chem. Phys., 246, 65 (1999).
  11. A. Filarowski, T. Glowiaka and A. Koll, J. Mol. Struct., 484, 75 (1999).
  12. B.P. Asthana and W. Kiefer, Vibrational Spectra and Structure, Amsterdam: Elsevier, p. 67 (1992).
  13. S.L. Ouyang, Z.W. Li, Y.Z. Chen, Z.W. Men, N.N. Wu and C.L. Sun, Chem. Res. Chin. Univ., 27, 661 (2011).
  14. N.N. Wu, S.L. Ouyang, Z.W. Li, J.Y. Liu and S.Q. Gao, Chem. Res. Chin. Univ., 27, 693 (2011).
  15. P. Raghuvansh, S.K. Srivastava, R.K. Singh, B.P. Asthana and W. Kiefer, Phys. Chem. Chem. Phys., 6, 531 (2004).
  16. A.K. Ojha, S.K. Srivastava, R.K. Singh and B.P. Asthana, J. Phys. Chem. A, 110, 9849 (2006).
  17. M.J. Frisch, G.W. Truck, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, Jr. J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Boboul, B.B. Stefnov, G. Liu, A. Liaschenko, P. Piskorz, L. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. AlLaham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 03, Revision A.1, Guassian, Inc., Pittsburgh PA (2003).
  18. S. Singh and P.J. Krueger, J. Raman Spectrosc., 13, 178 (1982).
  19. D.W. Oxtoby, Adv. Chem. Phys., 40, 1 (1979).
  20. A.F. Bondarev and A.I. Mardaeva, Opt. Spectrosc., 35, 67 (1973).
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